Mo8H4Pt
Alexandria ALEXAlex-ID: agm097642202 · 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
AB4C8_785_spg1
MoH Mo MoPt
2025-06-15 15:47:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097642202).
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 agm097642202
data_agm097642202
_cell_length_a 2.81748
_cell_length_b 7.77557
_cell_length_c 7.82417
_cell_angle_alpha 63.94573
_cell_angle_beta 90.59309
_cell_angle_gamma 82.63092
_cell_volume 152.28918
_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
Mo1 Mo 0.71161 0.02258 0.34654 1.00000
Mo2 Mo 0.41754 0.64873 0.02450 1.00000
Mo3 Mo 0.86516 0.65338 0.68455 1.00000
Mo4 Mo 0.56234 0.32603 0.68697 1.00000
Mo5 Mo 0.38035 0.69366 0.34571 1.00000
Mo6 Mo 0.91217 0.34264 0.35183 1.00000
Mo7 Mo 0.23777 0.29581 0.03029 1.00000
Mo8 Mo 0.27558 0.99959 0.68164 1.00000
H1 H 0.13290 0.16379 0.83889 1.00000
H2 H 0.94909 0.54901 0.94596 1.00000
H3 H 0.97072 0.50781 0.51553 1.00000
H4 H 0.29193 0.84390 0.51902 1.00000
Pt1 Pt 0.79285 0.95307 0.02856 1.00000
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