LaV(GaH4)2
Alexandria ALEXAlex-ID: agm007226004 · 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
ABC2D8_698_spg10
La(GaH4)3 LaH3 V8Ga41 VH2
2024-01-28 18:45:45.439077
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007226004).
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 agm007226004
data_agm007226004
_cell_length_a 4.60477
_cell_length_b 4.80896
_cell_length_c 5.48348
_cell_angle_alpha 90.81032
_cell_angle_beta 91.93225
_cell_angle_gamma 94.82212
_cell_volume 120.91090
_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
La1 La 0.95825 0.48176 0.56151 1.00000
V1 V 0.98684 0.00668 0.99115 1.00000
Ga1 Ga 0.47316 0.96355 0.80244 1.00000
Ga2 Ga 0.52154 0.93526 0.26362 1.00000
H1 H 0.13440 0.82316 0.24032 1.00000
H2 H 0.22596 0.26835 0.88205 1.00000
H3 H 0.08482 0.25711 0.20790 1.00000
H4 H 0.77485 0.27372 0.92003 1.00000
H5 H 0.90566 0.65984 0.95392 1.00000
H6 H 0.95673 0.97990 0.67214 1.00000
H7 H 0.48346 0.67334 0.49405 1.00000
H8 H 0.49429 0.17729 0.51086 1.00000
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