Ca3MgP
Alexandria ALEXAlex-ID: agm003100293 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1418_spg14
Ca5P3 CaMg2 Ca
2016-02-10 22:08:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003100293).
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 agm003100293
data_agm003100293
_cell_length_a 25.88280
_cell_length_b 6.79653
_cell_length_c 10.18341
_cell_angle_alpha 90.00000
_cell_angle_beta 159.93826
_cell_angle_gamma 90.00000
_cell_volume 614.50770
_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 0.15815 0.11574 0.73948 1.00000
P2 P 0.84185 0.88426 0.26052 1.00000
P3 P 0.34185 0.61574 0.76052 1.00000
P4 P 0.65815 0.38426 0.23948 1.00000
Ca1 Ca 0.22382 0.92719 0.64194 1.00000
Ca2 Ca 0.77618 0.07281 0.35806 1.00000
Ca3 Ca 0.27618 0.42719 0.85806 1.00000
Ca4 Ca 0.72382 0.57281 0.14194 1.00000
Ca5 Ca 0.38044 0.30149 0.44190 1.00000
Ca6 Ca 0.61956 0.69851 0.55810 1.00000
Ca7 Ca 0.11956 0.80149 0.05810 1.00000
Ca8 Ca 0.88044 0.19851 0.94190 1.00000
Ca9 Ca 0.52154 0.75045 0.96962 1.00000
Ca10 Ca 0.47846 0.24955 0.03038 1.00000
Ca11 Ca 0.97846 0.25045 0.53038 1.00000
Ca12 Ca 0.02154 0.74955 0.46962 1.00000
Mg1 Mg 0.39339 0.85082 0.34040 1.00000
Mg2 Mg 0.60661 0.14918 0.65960 1.00000
Mg3 Mg 0.10661 0.35082 0.15960 1.00000
Mg4 Mg 0.89339 0.64918 0.84040 1.00000
