KVPO4F
Alexandria ALEXAlex-ID: agm005286613 · Space group: Pna2_1 (#33)
Basic Information
Formula
KVPO4F
Alex-ID
agm005286613
Elements
5
Sites
64
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
918.49
ų
Cell a
6.4962
Å
Cell b
10.8441
Å
Cell c
13.0384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KVPO4F
K
8.00 · 12.5%
V
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
-2.8459
eV/atom
Corrected total energy
-477.2101
eV
Raw total energy
-441.2808
eV
Electronic Structure
Indirect band gap
1.9816
eV
Direct band gap
2.0098
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
ABCDE4_13_spg33
Decomposition
KVPO4F
Computed at
2023-01-01 22:41:50.877678
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: agm005286613).
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 agm005286613
data_agm005286613
_cell_length_a 6.49618
_cell_length_b 10.84406
_cell_length_c 13.03842
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 918.49108
_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 0.22359 0.80078 0.62199 1.00000
K2 K 0.72359 0.30078 0.87801 1.00000
K3 K 0.27641 0.80078 0.12199 1.00000
K4 K 0.77641 0.30078 0.37801 1.00000
K5 K 0.70209 0.05823 0.10429 1.00000
K6 K 0.29791 0.55823 0.89571 1.00000
K7 K 0.79791 0.05823 0.60429 1.00000
K8 K 0.20209 0.55823 0.39571 1.00000
V1 V 0.49566 0.00291 0.38525 1.00000
V2 V 0.50434 0.50291 0.61475 1.00000
V3 V 0.00434 0.00291 0.88525 1.00000
V4 V 0.99566 0.50291 0.11475 1.00000
V5 V 0.25088 0.25225 0.24701 1.00000
V6 V 0.74912 0.75225 0.75299 1.00000
V7 V 0.24912 0.25225 0.74701 1.00000
V8 V 0.75088 0.75225 0.25299 1.00000
P1 P 0.33454 0.25418 0.49936 1.00000
P2 P 0.66546 0.75418 0.50064 1.00000
P3 P 0.16546 0.25418 0.99936 1.00000
P4 P 0.83454 0.75418 0.00064 1.00000
P5 P 0.49931 0.50440 0.18064 1.00000
P6 P 0.50069 0.00440 0.81936 1.00000
P7 P 0.00069 0.50440 0.68064 1.00000
P8 P 0.99931 0.00440 0.31936 1.00000
O1 O 0.48574 0.14407 0.48454 1.00000
O2 O 0.51426 0.64407 0.51546 1.00000
O3 O 0.01426 0.14407 0.98454 1.00000
O4 O 0.98574 0.64407 0.01546 1.00000
O5 O 0.47431 0.37024 0.51103 1.00000
O6 O 0.52569 0.87024 0.48897 1.00000
O7 O 0.02569 0.37024 0.01103 1.00000
O8 O 0.97431 0.87024 0.98897 1.00000
O9 O 0.19815 0.27386 0.40283 1.00000
O10 O 0.80185 0.77386 0.59717 1.00000
O11 O 0.30185 0.27386 0.90283 1.00000
O12 O 0.69815 0.77386 0.09717 1.00000
O13 O 0.19711 0.23197 0.59442 1.00000
O14 O 0.80289 0.73197 0.40558 1.00000
O15 O 0.30289 0.23197 0.09442 1.00000
O16 O 0.69711 0.73197 0.90558 1.00000
O17 O 0.30981 0.53119 0.11152 1.00000
O18 O 0.69019 0.03119 0.88848 1.00000
O19 O 0.19019 0.53119 0.61152 1.00000
O20 O 0.80981 0.03119 0.38848 1.00000
O21 O 0.68766 0.47882 0.11198 1.00000
O22 O 0.31234 0.97882 0.88802 1.00000
O23 O 0.81234 0.47882 0.61198 1.00000
O24 O 0.18766 0.97882 0.38802 1.00000
O25 O 0.53516 0.61899 0.25158 1.00000
O26 O 0.46484 0.11899 0.74842 1.00000
O27 O 0.96484 0.61899 0.75158 1.00000
O28 O 0.03516 0.11899 0.24842 1.00000
O29 O 0.45583 0.39262 0.25304 1.00000
O30 O 0.54417 0.89262 0.74696 1.00000
O31 O 0.04417 0.39262 0.75304 1.00000
O32 O 0.95583 0.89262 0.24696 1.00000
F1 F 0.52459 0.88094 0.26944 1.00000
F2 F 0.47541 0.38094 0.73056 1.00000
F3 F 0.97541 0.88094 0.76944 1.00000
F4 F 0.02459 0.38094 0.23056 1.00000
F5 F 0.48138 0.12972 0.27041 1.00000
F6 F 0.51862 0.62972 0.72959 1.00000
F7 F 0.01862 0.12972 0.77041 1.00000
F8 F 0.98138 0.62972 0.22959 1.00000
