KMgPO4
Alexandria ALEXAlex-ID: agm018755083 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_142_spg14
KMgPO4
2025-01-23 04:32:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018755083).
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 agm018755083
data_agm018755083
_cell_length_a 5.71696
_cell_length_b 7.83946
_cell_length_c 10.29811
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 461.53909
_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
K1 K 0.75000 0.46043 0.62202 1.00000
K2 K 0.25000 0.96043 0.87798 1.00000
K3 K 0.75000 0.03957 0.12202 1.00000
K4 K 0.25000 0.53957 0.37798 1.00000
Mg1 Mg 0.75000 0.98368 0.67149 1.00000
Mg2 Mg 0.25000 0.48368 0.82851 1.00000
Mg3 Mg 0.25000 0.01632 0.32851 1.00000
Mg4 Mg 0.75000 0.51632 0.17149 1.00000
P1 P 0.75000 0.70886 0.89447 1.00000
P2 P 0.75000 0.79114 0.39447 1.00000
P3 P 0.25000 0.20886 0.60553 1.00000
P4 P 0.25000 0.29114 0.10553 1.00000
O1 O 0.97148 0.62453 0.83666 1.00000
O2 O 0.75000 0.90187 0.85501 1.00000
O3 O 0.47148 0.37547 0.16334 1.00000
O4 O 0.52852 0.87547 0.33666 1.00000
O5 O 0.02852 0.37547 0.16334 1.00000
O6 O 0.02852 0.12453 0.66334 1.00000
O7 O 0.75000 0.70051 0.04443 1.00000
O8 O 0.47148 0.12453 0.66334 1.00000
O9 O 0.25000 0.40187 0.64499 1.00000
O10 O 0.75000 0.59813 0.35501 1.00000
O11 O 0.25000 0.20051 0.45557 1.00000
O12 O 0.97148 0.87547 0.33666 1.00000
O13 O 0.25000 0.29949 0.95557 1.00000
O14 O 0.25000 0.09813 0.14499 1.00000
O15 O 0.75000 0.79949 0.54443 1.00000
O16 O 0.52852 0.62453 0.83666 1.00000
