GaH4Rh
Alexandria ALEXAlex-ID: agm007615014 · 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
ABC4_2258_spg40
H2 GaRh
2024-03-05 11:50:04.563116
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007615014).
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 agm007615014
data_agm007615014
_cell_length_a 4.85543
_cell_length_b 4.33017
_cell_length_c 5.64077
_cell_angle_alpha 89.78030
_cell_angle_beta 76.37394
_cell_angle_gamma 91.18720
_cell_volume 115.22885
_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
Ga1 Ga 0.61903 0.27927 0.56734 1.00000
Ga2 Ga 0.07057 0.79051 0.90798 1.00000
H1 H 0.23565 0.80701 0.16788 1.00000
H2 H 0.19926 0.05627 0.43287 1.00000
H3 H 0.76962 0.26965 0.86996 1.00000
H4 H 0.19516 0.53587 0.43830 1.00000
H5 H 0.65141 0.77153 0.61532 1.00000
H6 H 0.22999 0.34923 0.91722 1.00000
H7 H 0.76079 0.53975 0.25117 1.00000
H8 H 0.74806 0.02900 0.25997 1.00000
Rh1 Rh 0.92552 0.78845 0.38554 1.00000
Rh2 Rh 0.09494 0.28346 0.68646 1.00000
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