Ca2Al2H5
Alexandria ALEXAlex-ID: agm007136246 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_129_spg46
Ca2AlH7 Al CaH2
2024-10-15 10:34:07.194444
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007136246).
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 agm007136246
data_agm007136246
_cell_length_a 10.13322
_cell_length_b 10.13322
_cell_length_c 10.13322
_cell_angle_alpha 152.78259
_cell_angle_beta 151.10965
_cell_angle_gamma 40.10872
_cell_volume 229.47253
_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
Ca1 Ca 0.86787 0.35715 0.51071 1.00000
Ca2 Ca 0.13213 0.64285 0.48929 1.00000
Ca3 Ca 0.34644 0.85715 0.48929 1.00000
Ca4 Ca 0.65356 0.14285 0.51071 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Al2 Al 0.50000 0.50000 0.00000 1.00000
Al3 Al 0.69492 0.75000 0.94492 1.00000
Al4 Al 0.30508 0.25000 0.05508 1.00000
H1 H 0.79046 0.79046 0.50000 1.00000
H2 H 0.20954 0.70954 0.00000 1.00000
H3 H 0.79046 0.29046 0.00000 1.00000
H4 H 0.20954 0.20954 0.50000 1.00000
H5 H 0.77832 0.92213 0.85619 1.00000
H6 H 0.22168 0.07787 0.14381 1.00000
H7 H 0.56594 0.42213 0.14381 1.00000
H8 H 0.43406 0.57787 0.85619 1.00000
H9 H 0.00000 0.00000 0.50000 1.00000
H10 H 0.00000 0.50000 0.00000 1.00000
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