K5FeP2(O4F)2
Alexandria ALEXAlex-ID: agm010791403 · Space group: P-3 (#147)
Basic Information
Formula
K5FeP2(O4F)2
Alex-ID
agm010791403
Elements
5
Sites
54
Space group
P-3 (#147)
Crystal system
trigonal
Volume
834.23
ų
Cell a
11.4446
Å
Cell b
11.4446
Å
Cell c
7.3545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5FeP2(O4F)2
K
15.00 · 27.8%
Fe
3.00 · 5.6%
P
6.00 · 11.1%
O
24.00 · 44.4%
F
6.00 · 11.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6457
eV/atom
Corrected total energy
-344.7676
eV
Raw total energy
-319.7137
eV
Electronic Structure
Indirect band gap
1.9866
eV
Direct band gap
1.9917
eV
DOS at Fermi level
0.0000
Total magnetisation
15.2956
μB
Additional Information
Prototype ID
AB2C2D5E8_2_spg143
Decomposition
K5FeP2(O4F)2
Computed at
2024-07-31 21:24:50.021239
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: agm010791403).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010791403
data_agm010791403
_cell_length_a 11.44460
_cell_length_b 11.44460
_cell_length_c 7.35452
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 834.23079
_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 0.33333 0.66667 0.07019 1.00000
K2 K 0.66667 0.33333 0.43815 1.00000
K3 K 0.83591 0.67386 0.71450 1.00000
K4 K 0.83794 0.16409 0.71450 1.00000
K5 K 0.16409 0.32614 0.28550 1.00000
K6 K 0.16206 0.83591 0.28550 1.00000
K7 K 0.32614 0.16206 0.71450 1.00000
K8 K 0.00000 0.50000 0.00000 1.00000
K9 K 0.33333 0.66667 0.56185 1.00000
K10 K 0.67386 0.83794 0.28550 1.00000
K11 K 0.00000 0.00000 0.00000 1.00000
K12 K 0.66667 0.33333 0.92981 1.00000
K13 K 0.50000 0.50000 0.00000 1.00000
K14 K 0.00000 0.00000 0.50000 1.00000
K15 K 0.50000 0.00000 0.00000 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.50000 0.50000 0.50000 1.00000
Fe3 Fe 0.00000 0.50000 0.50000 1.00000
P1 P 0.18429 0.36803 0.74171 1.00000
P2 P 0.63197 0.81626 0.74171 1.00000
P3 P 0.36803 0.18374 0.25829 1.00000
P4 P 0.81571 0.63197 0.25829 1.00000
P5 P 0.18374 0.81571 0.74171 1.00000
P6 P 0.81626 0.18429 0.25829 1.00000
O1 O 0.42036 0.10545 0.37991 1.00000
O2 O 0.57235 0.67033 0.65724 1.00000
O3 O 0.89455 0.31491 0.37991 1.00000
O4 O 0.31491 0.42036 0.62009 1.00000
O5 O 0.42765 0.32967 0.34276 1.00000
O6 O 0.10923 0.89657 0.73336 1.00000
O7 O 0.57717 0.80226 0.93660 1.00000
O8 O 0.90202 0.57235 0.34276 1.00000
O9 O 0.42283 0.19774 0.06340 1.00000
O10 O 0.10343 0.21266 0.73336 1.00000
O11 O 0.89657 0.78734 0.26664 1.00000
O12 O 0.32967 0.90202 0.65724 1.00000
O13 O 0.78734 0.89077 0.73336 1.00000
O14 O 0.10545 0.68509 0.62009 1.00000
O15 O 0.09798 0.42765 0.65724 1.00000
O16 O 0.68509 0.57964 0.37991 1.00000
O17 O 0.22509 0.42283 0.93660 1.00000
O18 O 0.57964 0.89455 0.62009 1.00000
O19 O 0.77491 0.57717 0.06340 1.00000
O20 O 0.89077 0.10343 0.26664 1.00000
O21 O 0.19774 0.77491 0.93660 1.00000
O22 O 0.21266 0.10923 0.26664 1.00000
O23 O 0.67033 0.09798 0.34276 1.00000
O24 O 0.80226 0.22509 0.06340 1.00000
F1 F 0.14012 0.55805 0.30935 1.00000
F2 F 0.41793 0.85988 0.30935 1.00000
F3 F 0.58207 0.14012 0.69065 1.00000
F4 F 0.55805 0.41793 0.69065 1.00000
F5 F 0.44195 0.58207 0.30935 1.00000
F6 F 0.85988 0.44195 0.69065 1.00000
