KMnAs(OF)3
Alexandria ALEXAlex-ID: agm010950841 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E3_13_spg14
KAsOF4 KMnF4 KMnAsO4F KO12 Mn(AsO3)2
2024-11-13 01:10:35.192810
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010950841).
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 agm010950841
data_agm010950841
_cell_length_a 12.99667
_cell_length_b 5.68079
_cell_length_c 8.01148
_cell_angle_alpha 65.42271
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 537.90942
_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 0.19765 0.85609 0.17673 1.00000
K2 K 0.30235 0.85609 0.67673 1.00000
K3 K 0.80235 0.14391 0.82327 1.00000
K4 K 0.69765 0.14391 0.32327 1.00000
Mn1 Mn 0.00000 0.00000 0.50000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
Mn3 Mn 0.00000 0.50000 0.00000 1.00000
Mn4 Mn 0.50000 0.50000 0.50000 1.00000
As1 As 0.10362 0.36910 0.68161 1.00000
As2 As 0.39638 0.36910 0.18161 1.00000
As3 As 0.89638 0.63090 0.31839 1.00000
As4 As 0.60362 0.63090 0.81839 1.00000
O1 O 0.10795 0.68043 0.52802 1.00000
O2 O 0.39205 0.68043 0.02802 1.00000
O3 O 0.89205 0.31957 0.47198 1.00000
O4 O 0.60795 0.31957 0.97198 1.00000
O5 O 0.01762 0.28985 0.85731 1.00000
O6 O 0.48238 0.28985 0.35731 1.00000
O7 O 0.98238 0.71015 0.14269 1.00000
O8 O 0.51762 0.71015 0.64269 1.00000
O9 O 0.11090 0.15154 0.58641 1.00000
O10 O 0.38910 0.15154 0.08641 1.00000
O11 O 0.88910 0.84846 0.41359 1.00000
O12 O 0.61090 0.84846 0.91359 1.00000
F1 F 0.05187 0.17152 0.25492 1.00000
F2 F 0.44813 0.17152 0.75492 1.00000
F3 F 0.94813 0.82848 0.74508 1.00000
F4 F 0.55187 0.82848 0.24508 1.00000
F5 F 0.13408 0.62799 0.94988 1.00000
F6 F 0.36592 0.62799 0.44988 1.00000
F7 F 0.86592 0.37201 0.05012 1.00000
F8 F 0.63408 0.37201 0.55012 1.00000
F9 F 0.22512 0.30047 0.79245 1.00000
F10 F 0.27488 0.30047 0.29245 1.00000
F11 F 0.77488 0.69953 0.20755 1.00000
F12 F 0.72512 0.69953 0.70755 1.00000
