Ca2PaAs3
Alexandria ALEXAlex-ID: agm005653482 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
Ca2PaAs3
2023-08-07 06:25:26.458168
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653482).
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 agm005653482
data_agm005653482
_cell_length_a 7.28128
_cell_length_b 7.28128
_cell_length_c 13.33163
_cell_angle_alpha 100.43812
_cell_angle_beta 100.43812
_cell_angle_gamma 109.66755
_cell_volume 631.78248
_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 0.99830 0.49830 0.99661 1.00000
Ca2 Ca 0.41864 0.41864 0.83729 1.00000
Ca3 Ca 0.83136 0.33136 0.66271 1.00000
Ca4 Ca 0.25170 0.25170 0.50339 1.00000
Ca5 Ca 0.74830 0.74830 0.49661 1.00000
Ca6 Ca 0.66864 0.16864 0.33729 1.00000
Ca7 Ca 0.58136 0.58136 0.16271 1.00000
Ca8 Ca 0.50170 0.00170 0.00339 1.00000
Pa1 Pa 0.91633 0.91633 0.83266 1.00000
Pa2 Pa 0.33367 0.83367 0.66734 1.00000
Pa3 Pa 0.16633 0.66633 0.33266 1.00000
Pa4 Pa 0.08367 0.08367 0.16734 1.00000
As1 As 0.16092 0.68122 0.82550 1.00000
As2 As 0.66458 0.14428 0.82550 1.00000
As3 As 0.08908 0.06878 0.67450 1.00000
As4 As 0.58542 0.60572 0.67450 1.00000
As5 As 0.01900 0.51900 0.50000 1.00000
As6 As 0.48100 0.98100 0.50000 1.00000
As7 As 0.39428 0.41458 0.32550 1.00000
As8 As 0.93122 0.91092 0.32550 1.00000
As9 As 0.85572 0.33542 0.17450 1.00000
As10 As 0.31878 0.83908 0.17450 1.00000
As11 As 0.23100 0.23100 0.00000 1.00000
As12 As 0.76900 0.76900 1.00000 1.00000
