HoGa2Br5
Alexandria ALEXAlex-ID: agm005890564 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_1039_spg15
GaBr HoBr3
2023-08-25 03:31:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005890564).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005890564
data_agm005890564
_cell_length_a 7.73228
_cell_length_b 10.91077
_cell_length_c 8.81265
_cell_angle_alpha 64.31497
_cell_angle_beta 63.97881
_cell_angle_gamma 69.24689
_cell_volume 589.59317
_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
Ho1 Ho 0.95130 0.78334 0.31472 1.00000
Ho2 Ho 0.95064 0.28334 0.81472 1.00000
Ga1 Ga 0.60174 0.55923 0.29673 1.00000
Ga2 Ga 0.30000 0.00851 0.33210 1.00000
Ga3 Ga 0.54230 0.05923 0.79673 1.00000
Ga4 Ga 0.35938 0.50851 0.83210 1.00000
Br1 Br 0.71885 0.31994 0.62424 1.00000
Br2 Br 0.98186 0.63563 0.11138 1.00000
Br3 Br 0.18291 0.24769 0.00423 1.00000
Br4 Br 0.33698 0.81994 0.12424 1.00000
Br5 Br 0.27113 0.13563 0.61138 1.00000
Br6 Br 0.56517 0.74769 0.50423 1.00000
Br7 Br 0.63000 0.43084 0.01810 1.00000
Br8 Br 0.92106 0.93084 0.51810 1.00000
Br9 Br 0.81034 0.03323 0.06456 1.00000
Br10 Br 0.09188 0.53323 0.56456 1.00000
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