Pm4SnIr2
Alexandria ALEXAlex-ID: agm003458564 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1125_spg15
Pm5Sn2Ir Pm2SnIr2 Pm5Ir3
2022-02-19 21:59:03.837490
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458564).
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 agm003458564
data_agm003458564
_cell_length_a 8.17811
_cell_length_b 8.17819
_cell_length_c 8.18859
_cell_angle_alpha 109.48945
_cell_angle_beta 109.48375
_cell_angle_gamma 109.40193
_cell_volume 421.79678
_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
Pm1 Pm 0.91311 0.23090 0.31844 1.00000
Pm2 Pm 0.33702 0.51912 0.18164 1.00000
Pm3 Pm 0.91245 0.59466 0.68159 1.00000
Pm4 Pm 0.76912 0.08691 0.68153 1.00000
Pm5 Pm 0.40538 0.08761 0.31844 1.00000
Pm6 Pm 0.33747 0.15536 0.81833 1.00000
Pm7 Pm 0.48084 0.66315 0.81855 1.00000
Pm8 Pm 0.84459 0.66227 0.18148 1.00000
Sn1 Sn 0.24998 0.74994 0.50000 1.00000
Sn2 Sn 0.00005 0.00010 1.00000 1.00000
Ir1 Ir 0.62496 0.37501 0.74996 1.00000
Ir2 Ir 0.62505 0.87500 0.25004 1.00000
Ir3 Ir 0.62499 0.37494 0.24995 1.00000
Ir4 Ir 0.12499 0.37504 0.75005 1.00000
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