VCrO3
Alexandria ALEXAlex-ID: agm005257047 · 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
2024-10-10 22:03:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257047).
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 agm005257047
data_agm005257047
_cell_length_a 5.58034
_cell_length_b 5.07577
_cell_length_c 8.85298
_cell_angle_alpha 77.17721
_cell_angle_beta 93.74434
_cell_angle_gamma 118.88737
_cell_volume 213.82174
_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 0.82364 0.65169 0.01730 1.00000
V2 V 0.51470 0.15581 0.82810 1.00000
V3 V 0.02040 0.15669 0.33068 1.00000
V4 V 0.67628 0.34874 0.48391 1.00000
Cr1 Cr 0.33795 0.65865 0.51367 1.00000
Cr2 Cr 0.99109 0.84805 0.66906 1.00000
Cr3 Cr 0.48557 0.84735 0.16667 1.00000
Cr4 Cr 0.16102 0.34285 0.98731 1.00000
O1 O 0.60903 0.03502 0.35971 1.00000
O2 O 0.10512 0.02938 0.86002 1.00000
O3 O 0.59177 0.54612 0.64400 1.00000
O4 O 0.90692 0.45773 0.85275 1.00000
O5 O 0.48586 0.23669 0.04952 1.00000
O6 O 0.99692 0.23256 0.55064 1.00000
O7 O 0.01299 0.75627 0.45191 1.00000
O8 O 0.50125 0.75909 0.95266 1.00000
O9 O 0.08891 0.54036 0.14770 1.00000
O10 O 0.41021 0.46467 0.34850 1.00000
O11 O 0.88813 0.96372 0.14342 1.00000
O12 O 0.39223 0.96856 0.64249 1.00000
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