Pm5(MoH)2
Alexandria ALEXAlex-ID: agm007147897 · 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
A2B2C5_1416_spg5
Pm Mo PmH2
2024-07-09 15:03:47.835923
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007147897).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007147897
data_agm007147897
_cell_length_a 8.75061
_cell_length_b 8.75061
_cell_length_c 7.92334
_cell_angle_alpha 84.26954
_cell_angle_beta 84.26954
_cell_angle_gamma 46.28659
_cell_volume 435.94379
_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
Pm1 Pm 0.20904 0.39144 0.80560 1.00000
Pm2 Pm 0.60856 0.79096 0.69440 1.00000
Pm3 Pm 0.39144 0.20904 0.30560 1.00000
Pm4 Pm 0.79096 0.60856 0.19440 1.00000
Pm5 Pm 0.07379 0.13214 0.54821 1.00000
Pm6 Pm 0.92621 0.86786 0.45179 1.00000
Pm7 Pm 0.13214 0.07379 0.04821 1.00000
Pm8 Pm 0.86786 0.92621 0.95179 1.00000
Pm9 Pm 0.50000 0.50000 0.00000 1.00000
Pm10 Pm 0.50000 0.50000 0.50000 1.00000
Mo1 Mo 0.00000 0.50000 0.50000 1.00000
Mo2 Mo 0.50000 0.00000 0.00000 1.00000
Mo3 Mo 0.77718 0.22282 0.25000 1.00000
Mo4 Mo 0.22282 0.77718 0.75000 1.00000
H1 H 0.93792 0.42005 0.94259 1.00000
H2 H 0.06208 0.57995 0.05741 1.00000
H3 H 0.42005 0.93792 0.44259 1.00000
H4 H 0.57995 0.06208 0.55741 1.00000
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