K4V2PO4F9
Alexandria ALEXAlex-ID: agm010899134 · Space group: P2_1/c (#14)
Basic Information
Formula
K4V2PO4F9
Alex-ID
agm010899134
Elements
5
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,284.26
ų
Cell a
11.0849
Å
Cell b
5.9117
Å
Cell c
20.4015
Å
α angle
73.87
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4V2PO4F9
K
16.00 · 20.0%
V
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
-3.0387
eV/atom
Corrected total energy
-485.7884
eV
Raw total energy
-461.0957
eV
Electronic Structure
Indirect band gap
1.8018
eV
Direct band gap
1.8099
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9971
μB
Additional Information
Prototype ID
AB2C4D4E9_0_spg14
Decomposition
K4V2PO4F9
Computed at
2024-09-03 13:39:06.954020
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: agm010899134).
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 agm010899134
data_agm010899134
_cell_length_a 11.08486
_cell_length_b 5.91172
_cell_length_c 20.40151
_cell_angle_alpha 73.86520
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1284.26281
_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 0.54718 0.34114 0.66650 1.00000
K2 K 0.95282 0.34114 0.16650 1.00000
K3 K 0.76748 0.54277 0.98372 1.00000
K4 K 0.23252 0.45723 0.01628 1.00000
K5 K 0.25639 0.87144 0.64050 1.00000
K6 K 0.26748 0.45723 0.51628 1.00000
K7 K 0.95404 0.36827 0.65006 1.00000
K8 K 0.54596 0.36827 0.15006 1.00000
K9 K 0.74361 0.12856 0.35950 1.00000
K10 K 0.45404 0.63173 0.84994 1.00000
K11 K 0.04596 0.63173 0.34994 1.00000
K12 K 0.04718 0.65886 0.83350 1.00000
K13 K 0.75639 0.12856 0.85950 1.00000
K14 K 0.73252 0.54277 0.48372 1.00000
K15 K 0.24361 0.87144 0.14050 1.00000
K16 K 0.45282 0.65886 0.33350 1.00000
V1 V 0.50000 0.00000 0.00000 1.00000
V2 V 0.24662 0.27908 0.74652 1.00000
V3 V 0.75338 0.72092 0.25348 1.00000
V4 V 0.74662 0.72092 0.75348 1.00000
V5 V 0.00000 0.00000 0.50000 1.00000
V6 V 0.50000 0.00000 0.50000 1.00000
V7 V 0.25338 0.27908 0.24652 1.00000
V8 V 0.00000 0.00000 0.00000 1.00000
P1 P 0.25276 0.05085 0.90927 1.00000
P2 P 0.75276 0.94915 0.59073 1.00000
P3 P 0.24724 0.05085 0.40927 1.00000
P4 P 0.74724 0.94915 0.09073 1.00000
O1 O 0.66320 0.91463 0.53452 1.00000
O2 O 0.87828 0.86621 0.57001 1.00000
O3 O 0.24843 0.80494 0.40104 1.00000
O4 O 0.12172 0.13379 0.42999 1.00000
O5 O 0.33680 0.08537 0.46548 1.00000
O6 O 0.74843 0.19506 0.09896 1.00000
O7 O 0.83680 0.91463 0.03452 1.00000
O8 O 0.71734 0.75306 0.65784 1.00000
O9 O 0.21734 0.24694 0.84216 1.00000
O10 O 0.78266 0.75306 0.15784 1.00000
O11 O 0.62172 0.86621 0.07001 1.00000
O12 O 0.75157 0.19506 0.59896 1.00000
O13 O 0.16320 0.08537 0.96548 1.00000
O14 O 0.25157 0.80494 0.90104 1.00000
O15 O 0.37828 0.13379 0.92999 1.00000
O16 O 0.28266 0.24694 0.34216 1.00000
F1 F 0.46023 0.13855 0.57097 1.00000
F2 F 0.94376 0.28683 0.94411 1.00000
F3 F 0.27139 0.33020 0.64982 1.00000
F4 F 0.62839 0.94271 0.23834 1.00000
F5 F 0.62606 0.48142 0.77535 1.00000
F6 F 0.63806 0.48399 0.25938 1.00000
F7 F 0.53977 0.86145 0.42903 1.00000
F8 F 0.87161 0.94271 0.73834 1.00000
F9 F 0.39643 0.74923 0.04627 1.00000
F10 F 0.44376 0.71317 0.55589 1.00000
F11 F 0.96023 0.86145 0.92903 1.00000
F12 F 0.37161 0.05729 0.76166 1.00000
F13 F 0.87394 0.48142 0.27535 1.00000
F14 F 0.86194 0.48399 0.75938 1.00000
F15 F 0.43514 0.17723 0.05459 1.00000
F16 F 0.36861 0.05832 0.24061 1.00000
F17 F 0.22861 0.33020 0.14982 1.00000
F18 F 0.60357 0.25077 0.95373 1.00000
F19 F 0.56486 0.82277 0.94541 1.00000
F20 F 0.89643 0.25077 0.45373 1.00000
F21 F 0.03977 0.13855 0.07097 1.00000
F22 F 0.05624 0.71317 0.05589 1.00000
F23 F 0.12839 0.05729 0.26166 1.00000
F24 F 0.77139 0.66980 0.85018 1.00000
F25 F 0.93514 0.82277 0.44541 1.00000
F26 F 0.36194 0.51601 0.74062 1.00000
F27 F 0.63139 0.94168 0.75939 1.00000
F28 F 0.55624 0.28683 0.44411 1.00000
F29 F 0.72861 0.66980 0.35018 1.00000
F30 F 0.37394 0.51858 0.22465 1.00000
F31 F 0.13139 0.05832 0.74061 1.00000
F32 F 0.13806 0.51601 0.24062 1.00000
F33 F 0.10357 0.74923 0.54627 1.00000
F34 F 0.86861 0.94168 0.25939 1.00000
F35 F 0.06486 0.17723 0.55459 1.00000
F36 F 0.12606 0.51858 0.72465 1.00000
