Ca2P3
Alexandria ALEXAlex-ID: agm005507523 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_913_spg43
CaP Ca5P8
2023-03-20 12:23:52.561450
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507523).
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 agm005507523
data_agm005507523
_cell_length_a 8.71968
_cell_length_b 7.71789
_cell_length_c 5.85284
_cell_angle_alpha 78.64409
_cell_angle_beta 60.20218
_cell_angle_gamma 41.15372
_cell_volume 213.82397
_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 0.38902 0.51931 0.24785 1.00000
Ca2 Ca 0.84382 0.24785 0.51931 1.00000
Ca3 Ca 0.73069 0.86098 0.40618 1.00000
Ca4 Ca 0.00215 0.40618 0.86098 1.00000
P1 P 0.37908 0.33704 0.87202 1.00000
P2 P 0.41186 0.87202 0.33704 1.00000
P3 P 0.91296 0.87092 0.83814 1.00000
P4 P 0.37798 0.83814 0.87092 1.00000
P5 P 0.97622 0.02378 0.02378 1.00000
P6 P 0.22622 0.27378 0.27378 1.00000
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