TmPaIr2
Alexandria ALEXAlex-ID: agm005689663 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7718_spg13
TmPa3Ir4 Tm2PaIr3
2023-07-13 17:33:55.589045
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689663).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005689663
data_agm005689663
_cell_length_a 5.53441
_cell_length_b 5.54523
_cell_length_c 11.28615
_cell_angle_alpha 90.00000
_cell_angle_beta 102.00100
_cell_angle_gamma 90.00000
_cell_volume 338.79694
_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
Tm1 Tm 0.94895 0.63235 0.64622 1.00000
Tm2 Tm 0.05105 0.36765 0.35378 1.00000
Tm3 Tm 0.55105 0.63235 0.85378 1.00000
Tm4 Tm 0.44895 0.36765 0.14622 1.00000
Pa1 Pa 0.54860 0.86272 0.36194 1.00000
Pa2 Pa 0.45140 0.13728 0.63806 1.00000
Pa3 Pa 0.95140 0.86272 0.13806 1.00000
Pa4 Pa 0.04860 0.13728 0.86194 1.00000
Ir1 Ir 0.92252 0.35386 0.08875 1.00000
Ir2 Ir 0.07748 0.64614 0.91125 1.00000
Ir3 Ir 0.57748 0.35386 0.41125 1.00000
Ir4 Ir 0.42252 0.64614 0.58875 1.00000
Ir5 Ir 0.56220 0.13086 0.89707 1.00000
Ir6 Ir 0.43780 0.86914 0.10293 1.00000
Ir7 Ir 0.93780 0.13086 0.60293 1.00000
Ir8 Ir 0.06220 0.86914 0.39707 1.00000
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