Sc2In3BiTe6
Alexandria ALEXAlex-ID: agm045795186 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_1_spg12
Sc2Te3 InTe Bi
2024-11-13 14:21:32.504562
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045795186).
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 agm045795186
data_agm045795186
_cell_length_a 7.54293
_cell_length_b 7.54293
_cell_length_c 8.29207
_cell_angle_alpha 81.27135
_cell_angle_beta 81.27135
_cell_angle_gamma 120.00487
_cell_volume 389.28176
_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
Sc1 Sc 0.66773 0.33227 0.00000 1.00000
Sc2 Sc 0.33227 0.66773 0.00000 1.00000
In1 In 0.83832 0.16168 0.50000 1.00000
In2 In 0.16168 0.83832 0.50000 1.00000
In3 In 0.50000 0.50000 0.50000 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.57610 0.92762 0.21662 1.00000
Te2 Te 0.71893 0.71893 0.78652 1.00000
Te3 Te 0.42390 0.07238 0.78338 1.00000
Te4 Te 0.92762 0.57610 0.21662 1.00000
Te5 Te 0.28107 0.28107 0.21348 1.00000
Te6 Te 0.07238 0.42390 0.78338 1.00000
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