TmSc3C2
Alexandria ALEXAlex-ID: agm005692018 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1078_spg164
Sc2C Tm2C
2023-08-07 08:22:12.859321
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692018).
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 agm005692018
data_agm005692018
_cell_length_a 5.80458
_cell_length_b 6.75068
_cell_length_c 6.75068
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00005
_cell_volume 229.08516
_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 0.24041 0.33333 0.66667 1.00000
Tm2 Tm 0.75959 0.66667 0.33333 1.00000
Sc1 Sc 0.79215 0.16733 0.83267 1.00000
Sc2 Sc 0.79215 0.66534 0.83267 1.00000
Sc3 Sc 0.79215 0.16733 0.33466 1.00000
Sc4 Sc 0.20785 0.83267 0.66534 1.00000
Sc5 Sc 0.20785 0.83267 0.16733 1.00000
Sc6 Sc 0.20785 0.33466 0.16733 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
C2 C 0.00000 0.50000 0.00000 1.00000
C3 C 0.00000 0.00000 0.50000 1.00000
C4 C 0.00000 0.50000 0.50000 1.00000
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