Tm6SiC2Se3
Alexandria ALEXAlex-ID: agm004598547 · 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_28_spg12
Tm3SiSe2 Tm2CSe TmSi
2022-06-26 18:16:36.257288
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004598547).
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
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# CIF generated by HEAS from Alexandria entry agm004598547
data_agm004598547
_cell_length_a 3.77099
_cell_length_b 7.99356
_cell_length_c 8.76840
_cell_angle_alpha 104.69781
_cell_angle_beta 102.41746
_cell_angle_gamma 90.00000
_cell_volume 249.26482
_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 0.33102 0.87414 0.66205 1.00000
Tm2 Tm 0.67942 0.55778 0.35884 1.00000
Tm3 Tm 0.66898 0.12586 0.33795 1.00000
Tm4 Tm 0.01903 0.25752 0.03806 1.00000
Tm5 Tm 0.98097 0.74248 0.96194 1.00000
Tm6 Tm 0.32058 0.44222 0.64116 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
C1 C 0.82875 0.65795 0.65750 1.00000
C2 C 0.17125 0.34205 0.34250 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.83719 0.16898 0.67437 1.00000
Se3 Se 0.16281 0.83102 0.32563 1.00000
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