Tm8GeS5
Alexandria ALEXAlex-ID: agm006116522 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_5_spg82
Tm4GeS3 Tm4S3 Tm
2023-08-11 07:52:27.949879
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116522).
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 agm006116522
data_agm006116522
_cell_length_a 7.16953
_cell_length_b 7.16953
_cell_length_c 7.16953
_cell_angle_alpha 109.21068
_cell_angle_beta 109.21068
_cell_angle_gamma 109.99357
_cell_volume 283.67595
_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
Tm1 Tm 0.99381 0.75047 0.11719 1.00000
Tm2 Tm 0.24953 0.36671 0.24334 1.00000
Tm3 Tm 0.62056 0.87377 0.37747 1.00000
Tm4 Tm 0.12623 0.50371 0.74680 1.00000
Tm5 Tm 0.75691 0.37944 0.25320 1.00000
Tm6 Tm 0.12337 0.00619 0.75666 1.00000
Tm7 Tm 0.63329 0.87663 0.88281 1.00000
Tm8 Tm 0.49629 0.24309 0.62253 1.00000
Ge1 Ge 0.25000 0.75000 0.50000 1.00000
S1 S 0.87561 0.25209 0.87442 1.00000
S2 S 0.74791 0.62233 0.62352 1.00000
S3 S 0.37767 0.00119 0.12558 1.00000
S4 S 0.50000 0.50000 0.00000 1.00000
S5 S 0.99881 0.12439 0.37648 1.00000
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