KCrPO4F
Alexandria ALEXAlex-ID: agm005274261 · Space group: Pna2_1 (#33)
Basic Information
Formula
KCrPO4F
Alex-ID
agm005274261
Elements
5
Sites
64
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
891.70
ų
Cell a
6.4296
Å
Cell b
10.7134
Å
Cell c
12.9451
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KCrPO4F
K
8.00 · 12.5%
Cr
8.00 · 12.5%
P
8.00 · 12.5%
O
32.00 · 50.0%
F
8.00 · 12.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7677
eV/atom
Corrected total energy
-476.2415
eV
Raw total energy
-437.6642
eV
Electronic Structure
Indirect band gap
2.4499
eV
Direct band gap
2.4499
eV
DOS at Fermi level
0.0000
Total magnetisation
23.9970
μB
Additional Information
Prototype ID
ABCDE4_13_spg33
Decomposition
KCrPO4F
Computed at
2023-01-01 22:41:50.477677
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: agm005274261).
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 agm005274261
data_agm005274261
_cell_length_a 6.42962
_cell_length_b 10.71337
_cell_length_c 12.94511
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 891.69716
_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 0.20250 0.69178 0.39589 1.00000
K2 K 0.79750 0.19178 0.60411 1.00000
K3 K 0.29750 0.69178 0.89589 1.00000
K4 K 0.70250 0.19178 0.10411 1.00000
K5 K 0.77634 0.94726 0.38110 1.00000
K6 K 0.22366 0.44726 0.61890 1.00000
K7 K 0.72366 0.94726 0.88110 1.00000
K8 K 0.27634 0.44726 0.11890 1.00000
Cr1 Cr 0.99885 0.74818 0.11517 1.00000
Cr2 Cr 0.00115 0.24818 0.88483 1.00000
Cr3 Cr 0.50115 0.74818 0.61517 1.00000
Cr4 Cr 0.49885 0.24818 0.38483 1.00000
Cr5 Cr 0.75196 0.50008 0.25318 1.00000
Cr6 Cr 0.24804 0.00008 0.74682 1.00000
Cr7 Cr 0.74804 0.50008 0.75318 1.00000
Cr8 Cr 0.25196 0.00008 0.24682 1.00000
P1 P 0.67019 0.49760 0.50090 1.00000
P2 P 0.32981 0.99760 0.49910 1.00000
P3 P 0.82981 0.49760 0.00090 1.00000
P4 P 0.17019 0.99760 0.99910 1.00000
P5 P 0.50233 0.74812 0.18161 1.00000
P6 P 0.49767 0.24812 0.81839 1.00000
P7 P 0.99767 0.74812 0.68161 1.00000
P8 P 0.00233 0.24812 0.31839 1.00000
O1 O 0.03245 0.87854 0.01018 1.00000
O2 O 0.30848 0.27448 0.88854 1.00000
O3 O 0.80848 0.77448 0.61146 1.00000
O4 O 0.19152 0.27448 0.38854 1.00000
O5 O 0.31069 0.71905 0.11218 1.00000
O6 O 0.68931 0.21905 0.88782 1.00000
O7 O 0.18931 0.71905 0.61218 1.00000
O8 O 0.81069 0.21905 0.38782 1.00000
O9 O 0.51476 0.60777 0.51574 1.00000
O10 O 0.48524 0.10777 0.48426 1.00000
O11 O 0.98524 0.60777 0.01574 1.00000
O12 O 0.01476 0.10777 0.98426 1.00000
O13 O 0.53245 0.37854 0.48982 1.00000
O14 O 0.46755 0.87854 0.51018 1.00000
O15 O 0.96755 0.37854 0.98982 1.00000
O16 O 0.69152 0.77448 0.11146 1.00000
O17 O 0.81057 0.51894 0.40568 1.00000
O18 O 0.18943 0.01894 0.59432 1.00000
O19 O 0.68943 0.51894 0.90568 1.00000
O20 O 0.45644 0.86065 0.25442 1.00000
O21 O 0.80766 0.48050 0.59864 1.00000
O22 O 0.19234 0.98050 0.40136 1.00000
O23 O 0.69234 0.48050 0.09864 1.00000
O24 O 0.30766 0.98050 0.90136 1.00000
O25 O 0.03980 0.13488 0.24485 1.00000
O26 O 0.96020 0.63488 0.75515 1.00000
O27 O 0.46020 0.13488 0.74485 1.00000
O28 O 0.53980 0.63488 0.25515 1.00000
O29 O 0.95644 0.36065 0.24558 1.00000
O30 O 0.04356 0.86065 0.75442 1.00000
O31 O 0.54356 0.36065 0.74558 1.00000
O32 O 0.31057 0.01894 0.09432 1.00000
F1 F 0.02741 0.87449 0.22786 1.00000
F2 F 0.97259 0.37449 0.77214 1.00000
F3 F 0.47259 0.87449 0.72786 1.00000
F4 F 0.52741 0.37449 0.27214 1.00000
F5 F 0.47931 0.12117 0.27099 1.00000
F6 F 0.52069 0.62117 0.72901 1.00000
F7 F 0.02069 0.12117 0.77099 1.00000
F8 F 0.97931 0.62117 0.22901 1.00000
