V2AuO4
Alexandria ALEXAlex-ID: agm003457751 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1215_spg12
Au VO2
2022-02-18 17:36:07.947094
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003457751).
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 agm003457751
data_agm003457751
_cell_length_a 6.21849
_cell_length_b 6.21836
_cell_length_c 6.21981
_cell_angle_alpha 119.20548
_cell_angle_beta 116.29013
_cell_angle_gamma 93.95249
_cell_volume 175.29258
_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 0.62499 0.37500 0.74998 1.00000
V2 V 0.62499 0.87500 0.24998 1.00000
V3 V 0.62503 0.37502 0.25001 1.00000
V4 V 0.12499 0.37498 0.75001 1.00000
Au1 Au 0.16674 0.66676 0.49998 1.00000
Au2 Au 0.08322 0.08323 0.99999 1.00000
O1 O 0.84401 0.12999 0.28616 1.00000
O2 O 0.40600 0.62002 0.21386 1.00000
O3 O 0.84384 0.55786 0.71387 1.00000
O4 O 0.82341 0.12922 0.69402 1.00000
O5 O 0.43521 0.12940 0.30596 1.00000
O6 O 0.40618 0.19214 0.78615 1.00000
O7 O 0.42657 0.62076 0.80597 1.00000
O8 O 0.81481 0.62062 0.19403 1.00000
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