Ga2Mo2H7
Alexandria ALEXAlex-ID: agm006347261 · 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
A2B2C7_1468_spg12
Mo2H3 Ga4Mo H2
2025-04-28 18:20:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006347261).
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 agm006347261
data_agm006347261
_cell_length_a 3.07706
_cell_length_b 5.16614
_cell_length_c 6.71706
_cell_angle_alpha 113.25063
_cell_angle_beta 77.55273
_cell_angle_gamma 107.71074
_cell_volume 92.89893
_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
Ga1 Ga 0.86200 0.24713 0.50463 1.00000
Ga2 Ga 0.14167 0.80385 0.49626 1.00000
Mo1 Mo 0.10693 0.35342 0.11919 1.00000
Mo2 Mo 0.88359 0.69613 0.90647 1.00000
H1 H 0.93122 0.01876 0.17992 1.00000
H2 H 0.54141 0.36589 0.27921 1.00000
H3 H 0.09610 0.99095 0.80132 1.00000
H4 H 0.41008 0.54091 0.73207 1.00000
H5 H 0.50583 0.93490 0.94854 1.00000
H6 H 0.33363 0.72132 0.10170 1.00000
H7 H 0.68753 0.32675 0.93068 1.00000
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