NbPtRh5W2
Alexandria ALEXAlex-ID: agm005175965 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_275_spg140
NbPtRh2 W Rh2W
2023-01-16 12:22:59.597045
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005175965).
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 agm005175965
data_agm005175965
_cell_length_a 7.36742
_cell_length_b 7.36742
_cell_length_c 7.57179
_cell_angle_alpha 119.11112
_cell_angle_beta 119.11112
_cell_angle_gamma 90.00000
_cell_volume 298.25022
_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
Nb1 Nb 0.25000 0.25000 0.50000 1.00000
Nb2 Nb 0.75000 0.75000 0.50000 1.00000
Pt1 Pt 0.25000 0.75000 0.50000 1.00000
Pt2 Pt 0.75000 0.25000 0.50000 1.00000
Rh1 Rh 0.92449 0.42449 0.26230 1.00000
Rh2 Rh 0.66219 0.16219 0.73770 1.00000
Rh3 Rh 0.07551 0.57551 0.73770 1.00000
Rh4 Rh 0.16219 0.07551 0.73770 1.00000
Rh5 Rh 0.57551 0.66219 0.73770 1.00000
Rh6 Rh 0.83781 0.92449 0.26230 1.00000
Rh7 Rh 0.42449 0.33781 0.26230 1.00000
Rh8 Rh 0.33781 0.83781 0.26230 1.00000
Rh9 Rh 0.50000 0.50000 0.00000 1.00000
Rh10 Rh 0.00000 0.00000 0.00000 1.00000
W1 W 0.11491 0.38509 0.00000 1.00000
W2 W 0.61491 0.11491 1.00000 1.00000
W3 W 0.38509 0.88509 0.00000 1.00000
W4 W 0.88509 0.61491 0.00000 1.00000
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