V4GaH2
Alexandria ALEXAlex-ID: agm003452001 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_972_spg63
V3GaH V3H2 V3GaH3
2022-02-17 16:25:01.323195
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003452001).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003452001
data_agm003452001
_cell_length_a 3.11054
_cell_length_b 5.13367
_cell_length_c 9.68380
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.63513
_cell_volume 147.36861
_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 0.79223 0.58447 0.09125 1.00000
V2 V 0.79223 0.58447 0.40875 1.00000
V3 V 0.20777 0.41553 0.90875 1.00000
V4 V 0.20777 0.41553 0.59125 1.00000
V5 V 0.87173 0.74345 0.75000 1.00000
V6 V 0.12827 0.25655 0.25000 1.00000
V7 V 0.50000 0.00000 0.00000 1.00000
V8 V 0.50000 0.00000 0.50000 1.00000
Ga1 Ga 0.58377 0.16754 0.75000 1.00000
Ga2 Ga 0.41623 0.83246 0.25000 1.00000
H1 H 0.09840 0.19680 0.44190 1.00000
H2 H 0.90160 0.80320 0.94190 1.00000
H3 H 0.09840 0.19680 0.05810 1.00000
H4 H 0.90160 0.80320 0.55810 1.00000
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