CaHo(H3Au)2
Alexandria ALEXAlex-ID: agm007473884 · 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
ABC2D6_13_spg15
CaH10 Ca2Au7 HoH3 CaH2
2025-05-27 01:06:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007473884).
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 agm007473884
data_agm007473884
_cell_length_a 6.57446
_cell_length_b 6.57446
_cell_length_c 5.79629
_cell_angle_alpha 83.75479
_cell_angle_beta 96.24521
_cell_angle_gamma 85.96929
_cell_volume 246.71441
_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 0.61435 0.61435 0.25000 1.00000
Ca2 Ca 0.38565 0.38565 0.75000 1.00000
Ho1 Ho 0.15479 0.15479 0.25000 1.00000
Ho2 Ho 0.84521 0.84521 0.75000 1.00000
H1 H 0.65495 0.89728 0.41691 1.00000
H2 H 0.89728 0.65495 0.08309 1.00000
H3 H 0.34505 0.10272 0.58309 1.00000
H4 H 0.10272 0.34505 0.91691 1.00000
H5 H 0.94379 0.12650 0.54533 1.00000
H6 H 0.12650 0.94379 0.95467 1.00000
H7 H 0.05621 0.87350 0.45467 1.00000
H8 H 0.87350 0.05621 0.04533 1.00000
H9 H 0.45483 0.29157 0.18675 1.00000
H10 H 0.29157 0.45483 0.31325 1.00000
H11 H 0.54517 0.70843 0.81325 1.00000
H12 H 0.70843 0.54517 0.68675 1.00000
Au1 Au 0.89294 0.35924 0.64568 1.00000
Au2 Au 0.35924 0.89294 0.85432 1.00000
Au3 Au 0.10706 0.64076 0.35432 1.00000
Au4 Au 0.64076 0.10706 0.14568 1.00000
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