NiTePIr
Alexandria ALEXAlex-ID: agm002123725 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_866_spg8
Ni12P5 NiPIr Te2Ir P2Ir
2021-11-12 23:16:18.172344
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002123725).
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 agm002123725
data_agm002123725
_cell_length_a 3.43122
_cell_length_b 4.10394
_cell_length_c 6.05170
_cell_angle_alpha 99.64058
_cell_angle_beta 90.03346
_cell_angle_gamma 114.48690
_cell_volume 76.22417
_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
Ni1 Ni 0.49905 0.39765 0.92869 1.00000
Te1 Te 0.83746 0.07239 0.12288 1.00000
P1 P 0.61171 0.62543 0.61953 1.00000
Ir1 Ir 0.91437 0.22783 0.56692 1.00000
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