ScTl3(CrTe3)2
Alexandria ALEXAlex-ID: agm004645461 · 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_175_spg12
TlCrTe2 ScTlTe2
2022-06-29 03:49:30.005590
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004645461).
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 agm004645461
data_agm004645461
_cell_length_a 7.20674
_cell_length_b 7.20674
_cell_length_c 8.32182
_cell_angle_alpha 98.42487
_cell_angle_beta 98.42487
_cell_angle_gamma 119.92646
_cell_volume 358.17807
_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 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.15988 0.84012 0.50000 1.00000
Tl2 Tl 0.84012 0.15988 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Cr1 Cr 0.33282 0.66718 0.00000 1.00000
Cr2 Cr 0.66718 0.33282 0.00000 1.00000
Te1 Te 0.93513 0.58625 0.80680 1.00000
Te2 Te 0.71385 0.71385 0.18744 1.00000
Te3 Te 0.06487 0.41375 0.19320 1.00000
Te4 Te 0.58625 0.93513 0.80680 1.00000
Te5 Te 0.28615 0.28615 0.81256 1.00000
Te6 Te 0.41375 0.06487 0.19320 1.00000
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