ThScTaC3
Alexandria ALEXAlex-ID: agm005039655 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_407_spg11
Th2C3 ScTaC2 Th6C5
2022-07-05 13:39:31.407434
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005039655).
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 agm005039655
data_agm005039655
_cell_length_a 3.53794
_cell_length_b 5.80031
_cell_length_c 8.70020
_cell_angle_alpha 102.13772
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 174.54680
_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
Th1 Th 0.75000 0.64837 0.69987 1.00000
Th2 Th 0.25000 0.35163 0.30013 1.00000
Sc1 Sc 0.25000 0.76693 0.04719 1.00000
Sc2 Sc 0.75000 0.23307 0.95281 1.00000
Ta1 Ta 0.25000 0.13349 0.64045 1.00000
Ta2 Ta 0.75000 0.86651 0.35955 1.00000
C1 C 0.25000 0.77351 0.47735 1.00000
C2 C 0.75000 0.03756 0.16436 1.00000
C3 C 0.75000 0.56412 0.16854 1.00000
C4 C 0.75000 0.22649 0.52265 1.00000
C5 C 0.25000 0.43588 0.83146 1.00000
C6 C 0.25000 0.96244 0.83564 1.00000
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