Pr2ErAs3
Alexandria ALEXAlex-ID: agm033470281 · 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
ErAs PrAs
2025-04-15 04:08:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033470281).
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 agm033470281
data_agm033470281
_cell_length_a 14.04004
_cell_length_b 13.39041
_cell_length_c 7.33069
_cell_angle_alpha 79.45763
_cell_angle_beta 69.65753
_cell_angle_gamma 30.88484
_cell_volume 643.97925
_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
Pr1 Pr 0.99903 0.99903 0.50097 1.00000
Pr2 Pr 0.41740 0.41740 0.58260 1.00000
Pr3 Pr 0.83260 0.83260 0.66740 1.00000
Pr4 Pr 0.25097 0.25097 0.74903 1.00000
Pr5 Pr 0.74903 0.74903 0.25097 1.00000
Pr6 Pr 0.66740 0.66740 0.83260 1.00000
Pr7 Pr 0.58260 0.58260 0.41740 1.00000
Pr8 Pr 0.50097 0.50097 0.99903 1.00000
Er1 Er 0.91643 0.91643 0.08357 1.00000
Er2 Er 0.33357 0.33357 0.16643 1.00000
Er3 Er 0.16643 0.16643 0.33357 1.00000
Er4 Er 0.08357 0.08357 0.91643 1.00000
As1 As 0.66443 0.16524 0.84494 1.00000
As2 As 0.16524 0.66443 0.32539 1.00000
As3 As 0.58557 0.08476 0.40506 1.00000
As4 As 0.08476 0.58557 0.92461 1.00000
As5 As 0.48962 0.01038 0.01038 1.00000
As6 As 0.01038 0.48962 0.48962 1.00000
As7 As 0.92461 0.40506 0.08476 1.00000
As8 As 0.40506 0.92461 0.58557 1.00000
As9 As 0.32539 0.84494 0.16524 1.00000
As10 As 0.84494 0.32539 0.66443 1.00000
As11 As 0.76038 0.23962 0.23962 1.00000
As12 As 0.23962 0.76038 0.76038 1.00000
