ScV2O2
Alexandria ALEXAlex-ID: agm005240010 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1035_spg141
Sc3VO6 V
2023-05-08 08:20:32.088938
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240010).
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 agm005240010
data_agm005240010
_cell_length_a 7.62323
_cell_length_b 7.62323
_cell_length_c 7.62323
_cell_angle_alpha 108.43901
_cell_angle_beta 108.43901
_cell_angle_gamma 111.55597
_cell_volume 340.69151
_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
Sc1 Sc 0.12500 0.87500 0.25000 1.00000
Sc2 Sc 0.62500 0.87500 0.75000 1.00000
Sc3 Sc 0.12500 0.37500 0.25000 1.00000
Sc4 Sc 0.12500 0.87500 0.75000 1.00000
V1 V 0.18877 0.51576 0.67301 1.00000
V2 V 0.84274 0.51576 0.32699 1.00000
V3 V 0.76576 0.59274 0.82699 1.00000
V4 V 0.40726 0.23424 0.17301 1.00000
V5 V 0.06123 0.23424 0.82699 1.00000
V6 V 0.76576 0.93877 0.17301 1.00000
V7 V 0.48424 0.15726 0.67301 1.00000
V8 V 0.48424 0.81123 0.32699 1.00000
O1 O 0.51822 0.66691 0.85131 1.00000
O2 O 0.81560 0.66691 0.14869 1.00000
O3 O 0.91691 0.56560 0.64869 1.00000
O4 O 0.43440 0.08309 0.35131 1.00000
O5 O 0.73178 0.08309 0.64869 1.00000
O6 O 0.91691 0.26822 0.35131 1.00000
O7 O 0.33309 0.18440 0.85131 1.00000
O8 O 0.33309 0.48178 0.14869 1.00000
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