Cr(NiTe3)2
Alexandria ALEXAlex-ID: agm005785508 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_691_spg15
NiTe2 CrTe2
2023-07-06 22:35:03.168894
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005785508).
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 agm005785508
data_agm005785508
_cell_length_a 6.80117
_cell_length_b 8.61076
_cell_length_c 8.61076
_cell_angle_alpha 86.76123
_cell_angle_beta 68.85106
_cell_angle_gamma 68.85107
_cell_volume 437.05482
_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
Cr1 Cr 0.25000 0.91445 0.08555 1.00000
Cr2 Cr 0.75000 0.08555 0.91445 1.00000
Ni1 Ni 0.48788 0.34294 0.18353 1.00000
Ni2 Ni 0.01212 0.81647 0.65706 1.00000
Ni3 Ni 0.51212 0.65706 0.81647 1.00000
Ni4 Ni 0.98788 0.18353 0.34294 1.00000
Te1 Te 0.55089 0.32450 0.46067 1.00000
Te2 Te 0.94911 0.53933 0.67550 1.00000
Te3 Te 0.44911 0.67550 0.53933 1.00000
Te4 Te 0.05089 0.46067 0.32450 1.00000
Te5 Te 0.06269 0.09964 0.62108 1.00000
Te6 Te 0.43731 0.37892 0.90036 1.00000
Te7 Te 0.93731 0.90036 0.37892 1.00000
Te8 Te 0.56269 0.62108 0.09964 1.00000
Te9 Te 0.97824 0.21874 0.03775 1.00000
Te10 Te 0.52176 0.96225 0.78126 1.00000
Te11 Te 0.02176 0.78126 0.96225 1.00000
Te12 Te 0.47824 0.03775 0.21874 1.00000
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