Ca2ThTe3
Alexandria ALEXAlex-ID: agm014454292 · 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
AB2C3_359_spg14
ThTe CaTe
2025-04-13 13:18:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014454292).
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 agm014454292
data_agm014454292
_cell_length_a 6.30996
_cell_length_b 8.98301
_cell_length_c 13.48665
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 764.45650
_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
Ca1 Ca 0.25000 0.37971 0.25448 1.00000
Ca2 Ca 0.25000 0.87971 0.24552 1.00000
Ca3 Ca 0.25000 0.37537 0.91556 1.00000
Ca4 Ca 0.25000 0.87537 0.58444 1.00000
Ca5 Ca 0.75000 0.12463 0.41556 1.00000
Ca6 Ca 0.75000 0.62463 0.08444 1.00000
Ca7 Ca 0.75000 0.12029 0.75448 1.00000
Ca8 Ca 0.75000 0.62029 0.74552 1.00000
Th1 Th 0.25000 0.38690 0.57849 1.00000
Th2 Th 0.25000 0.88690 0.92151 1.00000
Th3 Th 0.75000 0.11310 0.07849 1.00000
Th4 Th 0.75000 0.61310 0.42151 1.00000
Te1 Te 0.25000 0.13606 0.08744 1.00000
Te2 Te 0.25000 0.63606 0.41256 1.00000
Te3 Te 0.25000 0.12449 0.41629 1.00000
Te4 Te 0.25000 0.62449 0.08371 1.00000
Te5 Te 0.25000 0.13141 0.74750 1.00000
Te6 Te 0.25000 0.63141 0.75250 1.00000
Te7 Te 0.75000 0.36859 0.24750 1.00000
Te8 Te 0.75000 0.86859 0.25250 1.00000
Te9 Te 0.75000 0.37551 0.91629 1.00000
Te10 Te 0.75000 0.87551 0.58371 1.00000
Te11 Te 0.75000 0.36394 0.58744 1.00000
Te12 Te 0.75000 0.86394 0.91256 1.00000
