Ca2MoH8
Alexandria ALEXAlex-ID: agm080945113 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_643_spg12
Ca2MoH8
2025-02-24 11:42:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080945113).
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 agm080945113
data_agm080945113
_cell_length_a 5.45070
_cell_length_b 5.45070
_cell_length_c 5.44780
_cell_angle_alpha 61.35267
_cell_angle_beta 118.64733
_cell_angle_gamma 87.58410
_cell_volume 116.62148
_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 0.24908 0.24505 0.41399 1.00000
Ca2 Ca 0.75495 0.75092 0.41399 1.00000
Mo1 Mo 0.99964 0.00036 0.91023 1.00000
H1 H 0.16750 0.27877 0.90969 1.00000
H2 H 0.31959 0.92290 0.91972 1.00000
H3 H 0.68170 0.31830 0.64012 1.00000
H4 H 0.27143 0.72857 0.36425 1.00000
H5 H 0.84558 0.15442 0.47159 1.00000
H6 H 0.90393 0.09607 0.12635 1.00000
H7 H 0.07710 0.68041 0.91972 1.00000
H8 H 0.72123 0.83250 0.90969 1.00000
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