KPO3
Alexandria ALEXAlex-ID: agm005226478 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_429_spg62
KPO3
2022-12-12 19:32:02.520596
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226478).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005226478
data_agm005226478
_cell_length_a 4.50219
_cell_length_b 5.92683
_cell_length_c 12.79466
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 341.40917
_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 0.22827 0.75000 0.58960 1.00000
K2 K 0.72827 0.75000 0.91040 1.00000
K3 K 0.77173 0.25000 0.41040 1.00000
K4 K 0.27173 0.25000 0.08960 1.00000
P1 P 0.68147 0.25000 0.67339 1.00000
P2 P 0.18147 0.25000 0.82661 1.00000
P3 P 0.31853 0.75000 0.32661 1.00000
P4 P 0.81853 0.75000 0.17339 1.00000
O1 O 0.33541 0.25000 0.71137 1.00000
O2 O 0.83541 0.25000 0.78863 1.00000
O3 O 0.66459 0.75000 0.28863 1.00000
O4 O 0.16459 0.75000 0.21137 1.00000
O5 O 0.26200 0.53181 0.38274 1.00000
O6 O 0.76200 0.96819 0.11726 1.00000
O7 O 0.73800 0.03181 0.61726 1.00000
O8 O 0.23800 0.46819 0.88274 1.00000
O9 O 0.76200 0.53181 0.11726 1.00000
O10 O 0.26200 0.96819 0.38274 1.00000
O11 O 0.23800 0.03181 0.88274 1.00000
O12 O 0.73800 0.46819 0.61726 1.00000
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