CrOs3
Alexandria ALEXAlex-ID: agm003232153 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_12_spg59
CrOs3
2021-12-10 19:44:15.708375
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003232153).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003232153
data_agm003232153
_cell_length_a 5.40794
_cell_length_b 4.68818
_cell_length_c 13.04439
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 330.72014
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr1 Cr 0.25000 0.00526 0.25000 1.00000
Cr2 Cr 0.25000 0.66227 0.58675 1.00000
Cr3 Cr 0.25000 0.66227 0.91325 1.00000
Cr4 Cr 0.75000 0.99474 0.75000 1.00000
Cr5 Cr 0.75000 0.33773 0.08675 1.00000
Cr6 Cr 0.75000 0.33773 0.41325 1.00000
Os1 Os 0.99811 0.16638 0.58564 1.00000
Os2 Os 0.99811 0.16638 0.91436 1.00000
Os3 Os 0.99897 0.49616 0.25000 1.00000
Os4 Os 0.00103 0.50384 0.75000 1.00000
Os5 Os 0.00189 0.83362 0.08564 1.00000
Os6 Os 0.00189 0.83362 0.41436 1.00000
Os7 Os 0.25000 0.99478 0.75000 1.00000
Os8 Os 0.25000 0.33390 0.08424 1.00000
Os9 Os 0.25000 0.33390 0.41576 1.00000
Os10 Os 0.50189 0.16638 0.58564 1.00000
Os11 Os 0.50189 0.16638 0.91436 1.00000
Os12 Os 0.50103 0.49616 0.25000 1.00000
Os13 Os 0.49897 0.50384 0.75000 1.00000
Os14 Os 0.49811 0.83362 0.08564 1.00000
Os15 Os 0.49811 0.83362 0.41436 1.00000
Os16 Os 0.75000 0.00522 0.25000 1.00000
Os17 Os 0.75000 0.66610 0.58424 1.00000
Os18 Os 0.75000 0.66610 0.91576 1.00000
