VCrO3
Alexandria ALEXAlex-ID: agm005269469 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_9701_spg1
VCrO3
2023-05-08 12:41:10.240565
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005269469).
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 agm005269469
data_agm005269469
_cell_length_a 5.57373
_cell_length_b 5.07560
_cell_length_c 8.85464
_cell_angle_alpha 77.20267
_cell_angle_beta 93.73439
_cell_angle_gamma 118.81238
_cell_volume 213.78105
_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
V1 V 0.76876 0.15197 0.57918 1.00000
V2 V 0.57935 0.65589 0.26322 1.00000
V3 V 0.07591 0.64982 0.76864 1.00000
V4 V 0.23235 0.84761 0.42008 1.00000
Cr1 Cr 0.26050 0.15464 0.08105 1.00000
Cr2 Cr 0.91747 0.34725 0.23301 1.00000
Cr3 Cr 0.41427 0.34037 0.73976 1.00000
Cr4 Cr 0.73917 0.84470 0.91732 1.00000
O1 O 0.75498 0.75653 0.70204 1.00000
O2 O 0.25676 0.77059 0.19861 1.00000
O3 O 0.84639 0.54062 0.39622 1.00000
O4 O 0.66456 0.45991 0.10009 1.00000
O5 O 0.14364 0.96918 0.89094 1.00000
O6 O 0.64168 0.96396 0.38986 1.00000
O7 O 0.36301 0.03810 0.60760 1.00000
O8 O 0.85894 0.02931 0.10742 1.00000
O9 O 0.34139 0.53954 0.90107 1.00000
O10 O 0.15990 0.45846 0.60638 1.00000
O11 O 0.74003 0.23414 0.80070 1.00000
O12 O 0.24094 0.24738 0.29682 1.00000
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