TiAl2GaH8
Alexandria ALEXAlex-ID: agm007486000 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_35_spg2
AlH3 TiH2 Ga
2025-06-11 21:36:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007486000).
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 agm007486000
data_agm007486000
_cell_length_a 4.69479
_cell_length_b 4.69421
_cell_length_c 5.96336
_cell_angle_alpha 91.21905
_cell_angle_beta 104.01280
_cell_angle_gamma 110.24535
_cell_volume 118.83430
_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
Ti1 Ti 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.42798 0.23074 0.60621 1.00000
Al2 Al 0.57202 0.76926 0.39379 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
H1 H 0.10527 0.18258 0.36953 1.00000
H2 H 0.38494 0.85474 0.64318 1.00000
H3 H 0.89473 0.81742 0.63047 1.00000
H4 H 0.26096 0.38359 0.77670 1.00000
H5 H 0.73904 0.61641 0.22330 1.00000
H6 H 0.81583 0.35177 0.76083 1.00000
H7 H 0.18417 0.64823 0.23917 1.00000
H8 H 0.61506 0.14526 0.35682 1.00000
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