K3Mn2P2O8F3
Alexandria ALEXAlex-ID: agm010133404 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D3E8_10_spg63
KMnPO4F K2MnF5 K3Mn2(PO4)3
2024-06-01 00:18:27.958170
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010133404).
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 agm010133404
data_agm010133404
_cell_length_a 7.61397
_cell_length_b 7.61397
_cell_length_c 9.05633
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.85855
_cell_volume 502.45484
_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 0.97793 0.97793 0.25000 1.00000
K2 K 0.02207 0.02207 0.75000 1.00000
K3 K 0.31594 0.31594 0.95853 1.00000
K4 K 0.68406 0.68406 0.45853 1.00000
K5 K 0.31594 0.31594 0.54147 1.00000
K6 K 0.68406 0.68406 0.04147 1.00000
Mn1 Mn 0.44463 0.06414 0.25000 1.00000
Mn2 Mn 0.55537 0.93586 0.75000 1.00000
Mn3 Mn 0.06414 0.44463 0.25000 1.00000
Mn4 Mn 0.93586 0.55537 0.75000 1.00000
P1 P 0.75807 0.24193 0.00000 1.00000
P2 P 0.75807 0.24193 0.50000 1.00000
P3 P 0.24193 0.75807 0.50000 1.00000
P4 P 0.24193 0.75807 0.00000 1.00000
O1 O 0.58829 0.22934 0.40154 1.00000
O2 O 0.41171 0.77066 0.90154 1.00000
O3 O 0.77066 0.41171 0.90154 1.00000
O4 O 0.22934 0.58829 0.40154 1.00000
O5 O 0.73397 0.06442 0.59287 1.00000
O6 O 0.06442 0.73397 0.59287 1.00000
O7 O 0.93558 0.26603 0.09287 1.00000
O8 O 0.26603 0.93558 0.09287 1.00000
O9 O 0.73397 0.06442 0.90713 1.00000
O10 O 0.26603 0.93558 0.40713 1.00000
O11 O 0.06442 0.73397 0.90713 1.00000
O12 O 0.93558 0.26603 0.40713 1.00000
O13 O 0.77066 0.41171 0.59846 1.00000
O14 O 0.41171 0.77066 0.59846 1.00000
O15 O 0.58829 0.22934 0.09846 1.00000
O16 O 0.22934 0.58829 0.09846 1.00000
F1 F 0.26346 0.26346 0.25000 1.00000
F2 F 0.73654 0.73654 0.75000 1.00000
F3 F 0.38898 0.10615 0.75000 1.00000
F4 F 0.61102 0.89385 0.25000 1.00000
F5 F 0.10615 0.38898 0.75000 1.00000
F6 F 0.89385 0.61102 0.25000 1.00000
