Mn2CdFeH8
Alexandria ALEXAlex-ID: agm007446842 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1402_spg164
CdH4 Mn4H3 MnH2 FeH
2024-02-08 01:13:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007446842).
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 agm007446842
data_agm007446842
_cell_length_a 3.40706
_cell_length_b 3.40706
_cell_length_c 8.18628
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 82.29584
_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
Mn1 Mn 0.66667 0.33333 0.23768 1.00000
Mn2 Mn 0.33333 0.66667 0.76232 1.00000
Cd1 Cd 0.00000 0.00000 0.50000 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.33333 0.66667 0.96068 1.00000
H2 H 0.17276 0.34552 0.18696 1.00000
H3 H 0.65448 0.82724 0.18696 1.00000
H4 H 0.66667 0.33333 0.03932 1.00000
H5 H 0.34552 0.17276 0.81304 1.00000
H6 H 0.82724 0.65448 0.81304 1.00000
H7 H 0.82724 0.17276 0.81304 1.00000
H8 H 0.17276 0.82724 0.18696 1.00000
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