MnTlH7Ir2
Alexandria ALEXAlex-ID: agm006777570 · 空间群: I-4m2 (#119)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_238_spg119
MnH2 TlH6Ir Mn3Ir5 H2
2025-05-27 21:12:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006777570).
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 agm006777570
data_agm006777570
_cell_length_a 8.05274
_cell_length_b 8.05274
_cell_length_c 8.05274
_cell_angle_alpha 153.20383
_cell_angle_beta 153.20383
_cell_angle_gamma 38.25787
_cell_volume 105.95770
_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 0.75000 0.25000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
H1 H 0.62489 0.12489 0.50000 1.00000
H2 H 0.50000 0.50000 0.00000 1.00000
H3 H 0.87511 0.37511 0.50000 1.00000
H4 H 0.26957 0.26957 1.00000 1.00000
H5 H 0.13362 0.63362 0.50000 1.00000
H6 H 0.73043 0.73043 0.00000 1.00000
H7 H 0.36638 0.86638 0.50000 1.00000
Ir1 Ir 0.37916 0.37916 1.00000 1.00000
Ir2 Ir 0.62084 0.62084 0.00000 1.00000
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