PmTh3C2
Alexandria ALEXAlex-ID: agm005692264 · 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
AB2C3_993_spg12
Th3C2 Pm
2023-08-07 08:40:37.563520
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692264).
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 agm005692264
data_agm005692264
_cell_length_a 3.66919
_cell_length_b 8.51745
_cell_length_c 9.97098
_cell_angle_alpha 89.23743
_cell_angle_beta 79.39755
_cell_angle_gamma 77.56145
_cell_volume 298.99260
_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
Pm1 Pm 0.43881 0.42327 0.69911 1.00000
Pm2 Pm 0.56119 0.57673 0.30089 1.00000
Th1 Th 0.05938 0.08036 0.80087 1.00000
Th2 Th 0.94062 0.91964 0.19913 1.00000
Th3 Th 0.68807 0.67499 0.94886 1.00000
Th4 Th 0.31193 0.32501 0.05114 1.00000
Th5 Th 0.80923 0.82746 0.55407 1.00000
Th6 Th 0.19077 0.17254 0.44593 1.00000
C1 C 0.87133 0.37568 0.88166 1.00000
C2 C 0.12867 0.62432 0.11834 1.00000
C3 C 0.62729 0.12447 0.62094 1.00000
C4 C 0.37271 0.87553 0.37906 1.00000
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