TlGa(NiH4)2
Alexandria ALEXAlex-ID: agm007615134 · 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_38_spg12
TlH4 Ga3Ni2 GaNi3H H2
2025-05-28 05:43:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007615134).
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 agm007615134
data_agm007615134
_cell_length_a 5.00065
_cell_length_b 4.58496
_cell_length_c 6.69479
_cell_angle_alpha 90.17585
_cell_angle_beta 106.84622
_cell_angle_gamma 113.60947
_cell_volume 133.36473
_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
Tl1 Tl 0.90081 0.96164 0.99069 1.00000
Ga1 Ga 0.00787 0.51595 0.50007 1.00000
Ni1 Ni 0.42849 0.71870 0.39772 1.00000
Ni2 Ni 0.59511 0.28540 0.60871 1.00000
H1 H 0.51020 0.80919 0.19594 1.00000
H2 H 0.73075 0.03864 0.52738 1.00000
H3 H 0.49534 0.20048 0.80557 1.00000
H4 H 0.57934 0.46478 0.38334 1.00000
H5 H 0.42893 0.52825 0.61572 1.00000
H6 H 0.93123 0.50201 0.75746 1.00000
H7 H 0.09916 0.50433 0.24489 1.00000
H8 H 0.29276 0.97063 0.47251 1.00000
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