CrTe6Pd3Se2
Alexandria ALEXAlex-ID: agm071528802 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_656_spg212
CrSe2 Te2Pd
2024-09-09 22:21:52.846400
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071528802).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm071528802
data_agm071528802
_cell_length_a 10.91200
_cell_length_b 10.91200
_cell_length_c 10.91200
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1299.30930
_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 0.12500 0.12500 0.12500 1.00000
Cr2 Cr 0.37500 0.87500 0.62500 1.00000
Cr3 Cr 0.87500 0.62500 0.37500 1.00000
Cr4 Cr 0.62500 0.37500 0.87500 1.00000
Te1 Te 0.37614 0.87588 0.37839 1.00000
Te2 Te 0.12386 0.12412 0.87839 1.00000
Te3 Te 0.62386 0.37588 0.12161 1.00000
Te4 Te 0.87614 0.62412 0.62161 1.00000
Te5 Te 0.37839 0.37614 0.87588 1.00000
Te6 Te 0.87839 0.12386 0.12412 1.00000
Te7 Te 0.12161 0.62386 0.37588 1.00000
Te8 Te 0.62161 0.87614 0.62412 1.00000
Te9 Te 0.87588 0.37839 0.37614 1.00000
Te10 Te 0.12412 0.87839 0.12386 1.00000
Te11 Te 0.37588 0.12161 0.62386 1.00000
Te12 Te 0.62412 0.62161 0.87614 1.00000
Te13 Te 0.12588 0.12614 0.37161 1.00000
Te14 Te 0.37412 0.87386 0.87161 1.00000
Te15 Te 0.62588 0.37386 0.62839 1.00000
Te16 Te 0.87412 0.62614 0.12839 1.00000
Te17 Te 0.62614 0.12839 0.87412 1.00000
Te18 Te 0.37386 0.62839 0.62588 1.00000
Te19 Te 0.87386 0.87161 0.37412 1.00000
Te20 Te 0.12614 0.37161 0.12588 1.00000
Te21 Te 0.62839 0.62588 0.37386 1.00000
Te22 Te 0.12839 0.87412 0.62614 1.00000
Te23 Te 0.37161 0.12588 0.12614 1.00000
Te24 Te 0.87161 0.37412 0.87386 1.00000
Pd1 Pd 0.62500 0.87146 0.37854 1.00000
Pd2 Pd 0.87500 0.12854 0.87854 1.00000
Pd3 Pd 0.37500 0.37146 0.12146 1.00000
Pd4 Pd 0.12500 0.62854 0.62146 1.00000
Pd5 Pd 0.37854 0.62500 0.87146 1.00000
Pd6 Pd 0.87854 0.87500 0.12854 1.00000
Pd7 Pd 0.12146 0.37500 0.37146 1.00000
Pd8 Pd 0.62146 0.12500 0.62854 1.00000
Pd9 Pd 0.87146 0.37854 0.62500 1.00000
Pd10 Pd 0.12854 0.87854 0.87500 1.00000
Pd11 Pd 0.37146 0.12146 0.37500 1.00000
Pd12 Pd 0.62854 0.62146 0.12500 1.00000
Se1 Se 0.89425 0.89425 0.89425 1.00000
Se2 Se 0.60575 0.10575 0.39425 1.00000
Se3 Se 0.10575 0.39425 0.60575 1.00000
Se4 Se 0.39425 0.60575 0.10575 1.00000
Se5 Se 0.14425 0.64425 0.85575 1.00000
Se6 Se 0.35575 0.35575 0.35575 1.00000
Se7 Se 0.64425 0.85575 0.14425 1.00000
Se8 Se 0.85575 0.14425 0.64425 1.00000
