VCrO3
Alexandria ALEXAlex-ID: agm005240401 · 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 19:47:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240401).
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 agm005240401
data_agm005240401
_cell_length_a 5.13146
_cell_length_b 5.50124
_cell_length_c 9.08349
_cell_angle_alpha 85.30384
_cell_angle_beta 73.66784
_cell_angle_gamma 117.84419
_cell_volume 210.60324
_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 0.15104 0.37101 0.07491 1.00000
V2 V 0.35302 0.87801 0.17592 1.00000
V3 V 0.35078 0.37787 0.67535 1.00000
V4 V 0.85063 0.12970 0.42497 1.00000
Cr1 Cr 0.14832 0.87629 0.57558 1.00000
Cr2 Cr 0.65095 0.62679 0.32472 1.00000
Cr3 Cr 0.64967 0.12432 0.82535 1.00000
Cr4 Cr 0.85016 0.62200 0.92482 1.00000
O1 O 0.05106 0.52706 0.72337 1.00000
O2 O 0.04897 0.02534 0.22367 1.00000
O3 O 0.44310 0.87241 0.37594 1.00000
O4 O 0.55617 0.62366 0.12493 1.00000
O5 O 0.25082 0.77432 0.97409 1.00000
O6 O 0.25141 0.27635 0.47239 1.00000
O7 O 0.75102 0.72487 0.52603 1.00000
O8 O 0.75049 0.22390 0.02412 1.00000
O9 O 0.45041 0.37382 0.87547 1.00000
O10 O 0.55023 0.12325 0.62617 1.00000
O11 O 0.94641 0.97239 0.77614 1.00000
O12 O 0.94533 0.47662 0.27606 1.00000
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