TiMn2AlH8
Alexandria ALEXAlex-ID: agm007431663 · 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
ABC2D8_1925_spg8
Mn4H3 TiH2 MnAl2H7 MnH2
2024-02-10 17:19:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007431663).
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 agm007431663
data_agm007431663
_cell_length_a 2.91731
_cell_length_b 5.85289
_cell_length_c 5.05274
_cell_angle_alpha 93.05513
_cell_angle_beta 106.71638
_cell_angle_gamma 104.40026
_cell_volume 79.30412
_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
Ti1 Ti 0.86014 0.10687 0.57188 1.00000
Mn1 Mn 0.32968 0.42313 0.19249 1.00000
Mn2 Mn 0.68828 0.58111 0.75508 1.00000
Al1 Al 0.47889 0.88828 0.03122 1.00000
H1 H 0.46907 0.09803 0.79916 1.00000
H2 H 0.86984 0.59060 0.10692 1.00000
H3 H 0.19816 0.69599 0.65967 1.00000
H4 H 0.17987 0.95999 0.35576 1.00000
H5 H 0.13451 0.40677 0.82095 1.00000
H6 H 0.74591 0.22524 0.22334 1.00000
H7 H 0.60088 0.70023 0.45978 1.00000
H8 H 0.44478 0.32374 0.52376 1.00000
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