Pm4Ir2Cl3
Alexandria ALEXAlex-ID: agm005694078 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_352_spg164
Pm3IrCl3 Pm5Ir3 PmIr2
2023-06-30 19:31:35.648735
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694078).
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 agm005694078
data_agm005694078
_cell_length_a 4.05900
_cell_length_b 4.05900
_cell_length_c 18.09563
_cell_angle_alpha 89.99153
_cell_angle_beta 90.00846
_cell_angle_gamma 120.00646
_cell_volume 258.17546
_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
Pm1 Pm 0.33380 0.66620 0.87571 1.00000
Pm2 Pm 0.99968 0.00032 0.30270 1.00000
Pm3 Pm 0.00032 0.99968 0.69730 1.00000
Pm4 Pm 0.66620 0.33380 0.12429 1.00000
Ir1 Ir 0.66704 0.33296 0.79135 1.00000
Ir2 Ir 0.33296 0.66704 0.20865 1.00000
Cl1 Cl 0.66645 0.33354 0.39891 1.00000
Cl2 Cl 0.00000 0.00000 0.00000 1.00000
Cl3 Cl 0.33354 0.66646 0.60109 1.00000
