Zr8Mn3H
Alexandria ALEXAlex-ID: agm006484643 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_460_spg166
ZrMn2 Zr ZrH2
2024-03-01 19:34:44.783595
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006484643).
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 agm006484643
data_agm006484643
_cell_length_a 7.08631
_cell_length_b 7.08631
_cell_length_c 7.08631
_cell_angle_alpha 56.11942
_cell_angle_beta 56.11942
_cell_angle_gamma 56.11942
_cell_volume 229.01104
_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
Zr1 Zr 0.76908 0.76908 0.76908 1.00000
Zr2 Zr 0.23092 0.23092 0.23092 1.00000
Zr3 Zr 0.76498 0.25097 0.25097 1.00000
Zr4 Zr 0.25097 0.25097 0.76498 1.00000
Zr5 Zr 0.25097 0.76498 0.25097 1.00000
Zr6 Zr 0.74903 0.23502 0.74903 1.00000
Zr7 Zr 0.74903 0.74903 0.23502 1.00000
Zr8 Zr 0.23502 0.74903 0.74903 1.00000
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
Mn3 Mn 0.00000 0.50000 0.50000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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