Cr2O3
Alexandria ALEXAlex-ID: agm005243181 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_969_spg15
Cr2O3
2023-04-21 08:19:03.046504
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243181).
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 agm005243181
data_agm005243181
_cell_length_a 5.76808
_cell_length_b 5.76808
_cell_length_c 5.25717
_cell_angle_alpha 69.46754
_cell_angle_beta 69.46754
_cell_angle_gamma 65.93187
_cell_volume 145.07851
_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 0.04175 0.25860 0.93270 1.00000
Cr2 Cr 0.95825 0.74140 0.06730 1.00000
Cr3 Cr 0.25860 0.04175 0.43270 1.00000
Cr4 Cr 0.74140 0.95825 0.56730 1.00000
O1 O 0.14535 0.37385 0.17597 1.00000
O2 O 0.07282 0.92718 0.25000 1.00000
O3 O 0.62615 0.85465 0.32403 1.00000
O4 O 0.85465 0.62615 0.82403 1.00000
O5 O 0.92718 0.07282 0.75000 1.00000
O6 O 0.37385 0.14535 0.67597 1.00000
