Tm2Th2Sc
Alexandria ALEXAlex-ID: agm003392811 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_2095_spg62
Tm(ThSc3)2 Tm2Th Th
2022-02-11 22:37:05.352066
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003392811).
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 agm003392811
data_agm003392811
_cell_length_a 5.46221
_cell_length_b 6.90732
_cell_length_c 16.11012
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 607.82177
_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 0.75000 0.62622 0.53877 1.00000
Tm2 Tm 0.25000 0.87378 0.03877 1.00000
Tm3 Tm 0.25000 0.37378 0.46123 1.00000
Tm4 Tm 0.75000 0.12622 0.96123 1.00000
Tm5 Tm 0.75000 0.87789 0.35251 1.00000
Tm6 Tm 0.25000 0.62211 0.85251 1.00000
Tm7 Tm 0.25000 0.12211 0.64749 1.00000
Tm8 Tm 0.75000 0.37789 0.14749 1.00000
Th1 Th 0.75000 0.37367 0.74999 1.00000
Th2 Th 0.25000 0.12633 0.24999 1.00000
Th3 Th 0.25000 0.62633 0.25001 1.00000
Th4 Th 0.75000 0.87367 0.75001 1.00000
Th5 Th 0.75000 0.87520 0.15321 1.00000
Th6 Th 0.25000 0.62480 0.65321 1.00000
Th7 Th 0.25000 0.12480 0.84679 1.00000
Th8 Th 0.75000 0.37520 0.34679 1.00000
Sc1 Sc 0.75000 0.12533 0.53381 1.00000
Sc2 Sc 0.25000 0.37467 0.03381 1.00000
Sc3 Sc 0.25000 0.87467 0.46619 1.00000
Sc4 Sc 0.75000 0.62533 0.96619 1.00000
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