Ca2P4Ir
Alexandria ALEXAlex-ID: agm006209552 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_5480_spg6
CaP P2Ir
2023-10-26 22:56:44.261369
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006209552).
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 agm006209552
data_agm006209552
_cell_length_a 10.48068
_cell_length_b 11.73681
_cell_length_c 3.79839
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 118.02123
_cell_volume 412.46613
_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
P1 P 0.97100 0.87046 0.50000 1.00000
P2 P 0.34472 0.18385 0.50000 1.00000
P3 P 0.87629 0.00934 0.50000 1.00000
P4 P 0.98509 0.60410 0.50000 1.00000
P5 P 0.48805 0.48282 0.50000 1.00000
P6 P 0.57023 0.97210 0.50000 1.00000
P7 P 0.12865 0.68242 0.00000 1.00000
P8 P 0.19985 0.37030 0.00000 1.00000
P9 P 0.49083 0.82046 0.00000 1.00000
P10 P 0.48041 0.15640 0.00000 1.00000
P11 P 0.69300 0.57078 0.00000 1.00000
P12 P 0.71612 0.20598 0.00000 1.00000
Ca1 Ca 0.10333 0.09274 0.00000 1.00000
Ca2 Ca 0.68366 0.37920 0.50000 1.00000
Ca3 Ca 0.27996 0.58299 0.50000 1.00000
Ca4 Ca 0.95349 0.27330 0.50000 1.00000
Ca5 Ca 0.66680 0.75109 0.50000 1.00000
Ca6 Ca 0.27991 0.91241 0.50000 1.00000
Ir1 Ir 0.94241 0.74236 0.00000 1.00000
Ir2 Ir 0.41412 0.32771 0.00000 1.00000
Ir3 Ir 0.73212 0.00918 0.00000 1.00000
