NiTePIr
Alexandria ALEXAlex-ID: agm002123742 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_321_spg160
Ni12P5 NiPIr Te2Ir P2Ir
2021-11-12 23:27:17.772307
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002123742).
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 agm002123742
data_agm002123742
_cell_length_a 3.79502
_cell_length_b 3.79502
_cell_length_c 19.46814
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 242.81973
_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 0.00000 0.00000 0.62823 1.00000
Ni2 Ni 0.33333 0.66667 0.29489 1.00000
Ni3 Ni 0.66667 0.33333 0.96156 1.00000
Te1 Te 0.00000 0.00000 0.35349 1.00000
Te2 Te 0.33333 0.66667 0.02015 1.00000
Te3 Te 0.66667 0.33333 0.68682 1.00000
P1 P 0.00000 0.00000 0.51065 1.00000
P2 P 0.33333 0.66667 0.17732 1.00000
P3 P 0.66667 0.33333 0.84399 1.00000
Ir1 Ir 0.00000 0.00000 0.21168 1.00000
Ir2 Ir 0.33333 0.66667 0.87835 1.00000
Ir3 Ir 0.66667 0.33333 0.54502 1.00000
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