Ca2Hf5Sb3H2
Alexandria ALEXAlex-ID: agm006397221 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3D5_0_spg139
Hf4H7 Ca16Sb11 Hf5Sb3H Hf3Sb
2024-02-26 18:54:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006397221).
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 agm006397221
data_agm006397221
_cell_length_a 12.94893
_cell_length_b 12.94893
_cell_length_c 12.94893
_cell_angle_alpha 160.29448
_cell_angle_beta 160.29448
_cell_angle_gamma 28.00873
_cell_volume 246.74200
_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 0.69994 0.69994 0.00000 1.00000
Ca2 Ca 0.30006 0.30006 0.00000 1.00000
Hf1 Hf 0.58504 0.08504 0.50000 1.00000
Hf2 Hf 0.41496 0.91496 0.50000 1.00000
Hf3 Hf 0.08504 0.58504 0.50000 1.00000
Hf4 Hf 0.91496 0.41496 0.50000 1.00000
Hf5 Hf 0.50000 0.50000 0.00000 1.00000
Sb1 Sb 0.16968 0.16968 0.00000 1.00000
Sb2 Sb 0.83032 0.83032 0.00000 1.00000
Sb3 Sb 0.00000 0.00000 0.00000 1.00000
H1 H 0.41444 0.41444 0.00000 1.00000
H2 H 0.58556 0.58556 0.00000 1.00000
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