CaSc2Sb3
Alexandria ALEXAlex-ID: agm020608922 · 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
ScSb CaSb
2025-04-13 13:39:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020608922).
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 agm020608922
data_agm020608922
_cell_length_a 6.04425
_cell_length_b 8.41244
_cell_length_c 12.97393
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 659.68392
_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 0.75000 0.62162 0.07360 1.00000
Ca2 Ca 0.75000 0.12162 0.42640 1.00000
Ca3 Ca 0.25000 0.87838 0.57360 1.00000
Ca4 Ca 0.25000 0.37838 0.92640 1.00000
Sc1 Sc 0.75000 0.62262 0.76131 1.00000
Sc2 Sc 0.75000 0.12262 0.73869 1.00000
Sc3 Sc 0.75000 0.62640 0.41315 1.00000
Sc4 Sc 0.75000 0.12640 0.08685 1.00000
Sc5 Sc 0.25000 0.87360 0.91315 1.00000
Sc6 Sc 0.25000 0.37360 0.58685 1.00000
Sc7 Sc 0.25000 0.87738 0.26131 1.00000
Sc8 Sc 0.25000 0.37738 0.23869 1.00000
Sb1 Sb 0.75000 0.85155 0.59206 1.00000
Sb2 Sb 0.75000 0.35155 0.90794 1.00000
Sb3 Sb 0.75000 0.89324 0.91039 1.00000
Sb4 Sb 0.75000 0.39324 0.58961 1.00000
Sb5 Sb 0.75000 0.87400 0.24967 1.00000
Sb6 Sb 0.75000 0.37400 0.25033 1.00000
Sb7 Sb 0.25000 0.62600 0.74967 1.00000
Sb8 Sb 0.25000 0.12600 0.75033 1.00000
Sb9 Sb 0.25000 0.60676 0.41039 1.00000
Sb10 Sb 0.25000 0.10676 0.08961 1.00000
Sb11 Sb 0.25000 0.64845 0.09206 1.00000
Sb12 Sb 0.25000 0.14845 0.40794 1.00000
