KCaPO5
Alexandria ALEXAlex-ID: agm005240656 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD5_120_spg12
KCa10(PO4)7 K4P2O7 KO4 K3PO4
2023-05-07 10:09:06.768888
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240656).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005240656
data_agm005240656
_cell_length_a 5.63934
_cell_length_b 5.63934
_cell_length_c 8.09128
_cell_angle_alpha 83.96100
_cell_angle_beta 83.96100
_cell_angle_gamma 92.57698
_cell_volume 254.06330
_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 0.23259 0.76741 0.50000 1.00000
K2 K 0.76741 0.23259 0.50000 1.00000
Ca1 Ca 0.76354 0.23646 0.00000 1.00000
Ca2 Ca 0.23646 0.76354 0.00000 1.00000
P1 P 0.22922 0.22922 0.75563 1.00000
P2 P 0.77078 0.77078 0.24437 1.00000
O1 O 0.45792 0.14083 0.83064 1.00000
O2 O 0.14083 0.45792 0.83064 1.00000
O3 O 0.54208 0.85917 0.16936 1.00000
O4 O 0.85917 0.54208 0.16936 1.00000
O5 O 0.27014 0.27014 0.56376 1.00000
O6 O 0.72986 0.72986 0.43624 1.00000
O7 O 0.02792 0.02792 0.81253 1.00000
O8 O 0.97208 0.97208 0.18747 1.00000
O9 O 0.59275 0.59275 0.88440 1.00000
O10 O 0.40725 0.40725 0.11560 1.00000
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