Ag5Cd8_ICSD_604897
Ag10Cd16
Permanent URL: http://aflow.org/material.php?id=Ag5Cd8_ICSD_604897

AFLOWLIB web entry generator V31042 [built=2016-08-10]

Space Group: I-43m (#217)


Calculation details



Relaxed Structure

Real Space Lattice
  • Lattice:
    a=8.797Å b=8.797Å c=8.797Å c/a=1.000
    α=109.471° β=109.471° γ=109.471°
  • Volume:524.125Å3
  • Number of Atoms per Cell:26
  • Density(calc): 9.116 g/cm3
  • Density(aflowlib): 9.116 g/cm3
  • Relaxed position (aflowlib/VASP):[VASP-POSCAR]
  • Relaxed position (aflowlib/QE):[QE-GEOMETRY]
  • Relaxed position (aflowlib/ABINIT):[ABINIT-GEOMETRY]
  • Relaxed position (aflowlib/AIMS):[AIMS-GEOMETRY]
  • INCAR for bands calculation (aflowlib/VASP):[INCAR.bands]
  • KPOINTS for relax calculation (aflowlib/VASP):[KPOINTS.relax]
  • KPOINTS for static calculation (aflowlib/VASP):[KPOINTS.static]
  • KPOINTS for bands calculation (aflowlib/VASP):[KPOINTS.bands]
  • Extended crystallographic data for original structure:[edata.orig.out]
  • Extended crystallographic data for relaxed structure:[edata.relax.out]
  • Extended crystallographic data for band-structure:[edata.bands.out]

Bravais Lattice of the Crystal
  • Space Group Number:217
  • Pearson Symbol: cI52
  • Bravais Lattice Primitive: BCC
  • Bravais Lattice Variation: BCC
  • Bravais Lattice System: cubic

Point Group of the Crystal
  • Crystal Family: cubic
  • Crystal System: cubic
  • Crystal Class: tetrahedral
  • Point Group (Herm. Maug.): -43m
  • Point Group (Schoenflies): T_d
  • Point Group Orbifold: *332
  • Point Group Type: -
  • Point Group Order: 24
  • Point Group Structure: symmetric
Brillouin Zone [info]
Brillouin Zone of Ag5Cd8_ICSD_604897

Bravais Lattice of the Lattice
  • Bravais Lattice Primitive BCC
  • Bravais Lattice Variation: BCC
  • Bravais Lattice System: cubic

Superlattice
  • Superlattice Primitive unit cell: BCC
  • Superlattice Variation: BCC
  • Superlattice Lattice System : cubic
  • Superlattice Pearson Symbol: cI52

Reciprocal Space Lattice
    Reciprocal Lattices:
    a=0.875Å-1 b=0.875Å-1 c=0.875Å-1
    α=60.000° β=60.000° γ=60.000°
  • Volume:0.473 Å-3
  • Lattice Primitive: FCC
  • Lattice Variation: FCC


Thermodynamics Properties
  • Formation Enthalpy_cell: 1e+09 (eV)
  • Formation Enthalpy_atom: 1e+09 (eV/atom)
  • Ab-initio energy_cell: -12.495 (eV)
  • Ab-initio energy_atom: -0.48057 (eV/atom)


Bader Atoms in Molecules Properties
  • Bader Output:[Ag5Cd8_ICSD_604897_abader.out]
  • Net Charges [info]: Ag={-0.2171, -0.2201, -0.2171, -0.2171, -0.1796, -0.1927, -0.1796, -0.1927, -0.1927, -0.1796}; Cd={0.1621, 0.1047, 0.1246, 0.1433, 0.1240, 0.1139, 0.1233, 0.1233, 0.1233, 0.1233, 0.1139, 0.1240, 0.1233, 0.1233, 0.1240, 0.1139} (electrons)
  • Atomic Volumes [info]: Ag={19.2467, 19.2652, 19.2467, 19.2467, 19.8781, 19.9789, 19.8781, 19.9789, 19.9789, 19.8781}; Cd={19.6623, 20.0956, 19.9647, 19.8135, 20.6341, 20.7438, 20.6465, 20.6465, 20.6465, 20.6465, 20.7438, 20.6341, 20.6465, 20.6465, 20.6341, 20.7438} (Angst3)


Magnetic Properties
  • Magnetic Moment: 0.000 μB
  • Magnetic Moment/atom: 0.000 μB/atom
  • Spin Polarization (EF): 0.000

  • Spin Decomposition per atoms: {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0} μB


Scintillation Properties
Attenuation Length [info]: 1.260 cm


Electronic Properties
Band Gap: 0.000 eV (metal) Fit Band Gap: 0.000 eV
Magnetic Moment: 0.000 μB Magnetic Moment/atom: 0.000 μB/atom
Electron Mass(FIX): XXX (m0) Hole Mass(FIX): XXX (m0)
Spin Polarization (EF): 0.000 Spin Decomposition per atoms: {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0} μB
  • Band Structure:
    Band Structure of Ag5Cd8_ICSD_604897
    Band Structure of pdos_Ag5Cd8_ICSD_604897 Band Structure of pdos_Ag5Cd8_ICSD_604897 Band Structure of pdos_Ag5Cd8_ICSD_604897 Band Structure of pdos_Ag5Cd8_ICSD_604897
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