Al2CrCoH8
Alexandria ALEXAlex-ID: agm007176072 · 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_1886_spg1
AlH3 CrH AlH9 AlCo
2024-01-28 09:09:00.058418
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007176072).
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 agm007176072
data_agm007176072
_cell_length_a 4.66082
_cell_length_b 4.69398
_cell_length_c 4.72324
_cell_angle_alpha 70.74969
_cell_angle_beta 117.65174
_cell_angle_gamma 117.70389
_cell_volume 80.17892
_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
Al1 Al 0.39566 0.14295 0.63511 1.00000
Al2 Al 0.44302 0.66333 0.13214 1.00000
Cr1 Cr 0.08356 0.54403 0.51776 1.00000
Co1 Co 0.94655 0.13195 0.07069 1.00000
H1 H 0.92236 0.75716 0.12198 1.00000
H2 H 0.81449 0.20876 0.27526 1.00000
H3 H 0.92533 0.45393 0.84905 1.00000
H4 H 0.63597 0.35725 0.34891 1.00000
H5 H 0.45446 0.50266 0.76519 1.00000
H6 H 0.98278 0.13221 0.74621 1.00000
H7 H 0.41237 0.82829 0.42101 1.00000
H8 H 0.98345 0.77748 0.61669 1.00000
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