Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB2C4_oF28_69_a_g_cg-001

If you are using this page, please cite:
H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters. X. Campilongo and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4. Submitted to Computational Materials Science.

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https://aflow.org/p/LB5P
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Face-Centered Orthorhombic La$_{2}$CuO$_{4}$ Structure: AB2C4_oF28_69_a_g_cg-001

Picture of Structure; Click for Big Picture
Prototype CuLa$_{2}$O$_{4}$
AFLOW prototype label AB2C4_oF28_69_a_g_cg-001
ICSD 19003
Pearson symbol oF28
Space group number 69
Space group symbol $Fmmm$
AFLOW prototype command aflow --proto=AB2C4_oF28_69_a_g_cg-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}$


\[ \begin{array}{ccc} \mathbf{a_{1}}&=&\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}} \end{array}\]

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $0$ = $0$ (4a) Cu I
$\mathbf{B_{2}}$ = $\frac{1}{2} \, \mathbf{a}_{1}$ = $\frac{1}{4}b \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ (8c) O I
$\mathbf{B_{3}}$ = $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ (8c) O I
$\mathbf{B_{4}}$ = $- x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ = $a x_{3} \,\mathbf{\hat{x}}$ (8g) La I
$\mathbf{B_{5}}$ = $x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ = $- a x_{3} \,\mathbf{\hat{x}}$ (8g) La I
$\mathbf{B_{6}}$ = $- x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ = $a x_{4} \,\mathbf{\hat{x}}$ (8g) O II
$\mathbf{B_{7}}$ = $x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ = $- a x_{4} \,\mathbf{\hat{x}}$ (8g) O II

References

  • J. M. Longo and P. M. Raccah, The structure of La$_{2}$CuO$_{4}$ and LaSrVO$_{4}$, J. Solid State Chem. 6, 526–531 (1973), doi:10.1016/S0022-4596(73)80010-6.
  • M. Reehuis, C. Ulrich, K. Prokeš, A. Gozar, G. Blumberg, S. Komiya, Y. Ando, P. Pattison, and B. Keimer, Crystal structure and high-field magnetism of La$_{2}$CuO$_{4}$, Phys. Rev. B 73, 144513 (2006), doi:10.1103/PhysRevB.73.144513.

Prototype Generator

aflow --proto=AB2C4_oF28_69_a_g_cg --params=$a,b/a,c/a,x_{3},x_{4}$

Species:

Running:

Output: