K4Mn2PO4F9
Alexandria ALEXAlex-ID: agm010899052 · Space group: P2_1/c (#14)
Basic Information
Formula
K4Mn2PO4F9
Alex-ID
agm010899052
Elements
5
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,250.98
ų
Cell a
10.8930
Å
Cell b
5.9758
Å
Cell c
20.0462
Å
α angle
73.47
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4Mn2PO4F9
K
16.00 · 20.0%
Mn
8.00 · 10.0%
P
4.00 · 5.0%
O
16.00 · 20.0%
F
36.00 · 45.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7957
eV/atom
Corrected total energy
-466.7595
eV
Raw total energy
-442.0760
eV
Electronic Structure
Indirect band gap
1.5089
eV
Direct band gap
1.5535
eV
DOS at Fermi level
-0.0005
Total magnetisation
23.6351
μB
Additional Information
Prototype ID
AB2C4D4E9_0_spg14
Decomposition
K4Mn2PO4F9
Computed at
2024-10-26 04:04:42.712274
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010899052).
Reference
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
BibTeX
@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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010899052
data_agm010899052
_cell_length_a 10.89303
_cell_length_b 5.97585
_cell_length_c 20.04620
_cell_angle_alpha 73.47094
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1250.98382
_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 0.54792 0.84262 0.16896 1.00000
K2 K 0.95208 0.84262 0.66896 1.00000
K3 K 0.77459 0.04534 0.48321 1.00000
K4 K 0.22541 0.95466 0.51679 1.00000
K5 K 0.25974 0.36785 0.14231 1.00000
K6 K 0.27459 0.95466 0.01679 1.00000
K7 K 0.95929 0.86140 0.14710 1.00000
K8 K 0.54071 0.86140 0.64710 1.00000
K9 K 0.74026 0.63215 0.85769 1.00000
K10 K 0.45929 0.13860 0.35290 1.00000
K11 K 0.04071 0.13860 0.85290 1.00000
K12 K 0.04792 0.15738 0.33104 1.00000
K13 K 0.75974 0.63215 0.35769 1.00000
K14 K 0.72541 0.04534 0.98321 1.00000
K15 K 0.24026 0.36785 0.64231 1.00000
K16 K 0.45208 0.15738 0.83104 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.24800 0.77614 0.24778 1.00000
Mn3 Mn 0.75200 0.22386 0.75222 1.00000
Mn4 Mn 0.74800 0.22386 0.25222 1.00000
Mn5 Mn 0.00000 0.50000 0.00000 1.00000
Mn6 Mn 0.50000 0.50000 0.00000 1.00000
Mn7 Mn 0.25200 0.77614 0.74778 1.00000
Mn8 Mn 0.00000 0.50000 0.50000 1.00000
P1 P 0.25170 0.54032 0.40976 1.00000
P2 P 0.75170 0.45968 0.09024 1.00000
P3 P 0.24830 0.54032 0.90976 1.00000
P4 P 0.74830 0.45968 0.59024 1.00000
O1 O 0.66809 0.42588 0.02967 1.00000
O2 O 0.88161 0.37250 0.07349 1.00000
O3 O 0.25055 0.29808 0.90157 1.00000
O4 O 0.11839 0.62750 0.92651 1.00000
O5 O 0.33191 0.57412 0.97033 1.00000
O6 O 0.75055 0.70192 0.59843 1.00000
O7 O 0.83191 0.42588 0.52967 1.00000
O8 O 0.70864 0.26282 0.15689 1.00000
O9 O 0.20864 0.73718 0.34311 1.00000
O10 O 0.79136 0.26282 0.65689 1.00000
O11 O 0.61839 0.37250 0.57349 1.00000
O12 O 0.74945 0.70192 0.09843 1.00000
O13 O 0.16809 0.57412 0.47033 1.00000
O14 O 0.24945 0.29808 0.40157 1.00000
O15 O 0.38161 0.62750 0.42651 1.00000
O16 O 0.29136 0.73718 0.84311 1.00000
F1 F 0.46562 0.63040 0.07152 1.00000
F2 F 0.94932 0.78839 0.44289 1.00000
F3 F 0.27985 0.83352 0.15213 1.00000
F4 F 0.62932 0.44277 0.73496 1.00000
F5 F 0.62823 0.99273 0.27581 1.00000
F6 F 0.63864 0.99198 0.75251 1.00000
F7 F 0.53438 0.36960 0.92848 1.00000
F8 F 0.87068 0.44277 0.23496 1.00000
F9 F 0.40129 0.24553 0.54203 1.00000
F10 F 0.44932 0.21161 0.05711 1.00000
F11 F 0.96562 0.36960 0.42848 1.00000
F12 F 0.37068 0.55723 0.26504 1.00000
F13 F 0.87177 0.99273 0.77581 1.00000
F14 F 0.86136 0.99198 0.25251 1.00000
F15 F 0.42436 0.66444 0.55500 1.00000
F16 F 0.36465 0.55421 0.73975 1.00000
F17 F 0.22015 0.83352 0.65213 1.00000
F18 F 0.59871 0.75447 0.45797 1.00000
F19 F 0.57564 0.33556 0.44500 1.00000
F20 F 0.90129 0.75447 0.95797 1.00000
F21 F 0.03438 0.63040 0.57152 1.00000
F22 F 0.05068 0.21161 0.55711 1.00000
F23 F 0.12932 0.55723 0.76504 1.00000
F24 F 0.77985 0.16648 0.34787 1.00000
F25 F 0.92436 0.33556 0.94500 1.00000
F26 F 0.36136 0.00802 0.24749 1.00000
F27 F 0.63535 0.44579 0.26025 1.00000
F28 F 0.55068 0.78839 0.94289 1.00000
F29 F 0.72015 0.16648 0.84787 1.00000
F30 F 0.37177 0.00727 0.72419 1.00000
F31 F 0.13535 0.55421 0.23975 1.00000
F32 F 0.13864 0.00802 0.74749 1.00000
F33 F 0.09871 0.24553 0.04203 1.00000
F34 F 0.86465 0.44579 0.76025 1.00000
F35 F 0.07564 0.66444 0.05500 1.00000
F36 F 0.12823 0.00727 0.22419 1.00000
