KVPHO6
Alexandria ALEXAlex-ID: agm005283591 · Space group: Pbca (#61)
Basic Information
Formula
KVPHO6
Alex-ID
agm005283591
Elements
5
Sites
80
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,108.55
ų
Cell a
6.7822
Å
Cell b
9.4039
Å
Cell c
17.3810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KVPHO6
K
8.00 · 10.0%
V
8.00 · 10.0%
P
8.00 · 10.0%
H
8.00 · 10.0%
O
48.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4020
eV/atom
Corrected total energy
-581.1206
eV
Raw total energy
-533.9547
eV
Electronic Structure
Indirect band gap
2.3765
eV
Direct band gap
2.3765
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABCDE6_12_spg61
Decomposition
KVPHO6
Computed at
2023-02-24 11:07:48.342277
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: agm005283591).
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 agm005283591
data_agm005283591
_cell_length_a 6.78217
_cell_length_b 9.40395
_cell_length_c 17.38104
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1108.54772
_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 0.76712 0.82297 0.39620 1.00000
K2 K 0.26712 0.67703 0.60380 1.00000
K3 K 0.23288 0.32297 0.10380 1.00000
K4 K 0.73288 0.17703 0.89620 1.00000
K5 K 0.23288 0.17703 0.60380 1.00000
K6 K 0.73288 0.32297 0.39620 1.00000
K7 K 0.76712 0.67703 0.89620 1.00000
K8 K 0.26712 0.82297 0.10380 1.00000
V1 V 0.51978 0.93473 0.74191 1.00000
V2 V 0.01978 0.56527 0.25809 1.00000
V3 V 0.48022 0.43473 0.75809 1.00000
V4 V 0.98022 0.06527 0.24191 1.00000
V5 V 0.48022 0.06527 0.25809 1.00000
V6 V 0.98022 0.43473 0.74191 1.00000
V7 V 0.51978 0.56527 0.24191 1.00000
V8 V 0.01978 0.93473 0.75809 1.00000
P1 P 0.29386 0.87901 0.90541 1.00000
P2 P 0.79386 0.62099 0.09459 1.00000
P3 P 0.70614 0.37901 0.59459 1.00000
P4 P 0.20614 0.12099 0.40541 1.00000
P5 P 0.70614 0.12099 0.09459 1.00000
P6 P 0.20614 0.37901 0.90541 1.00000
P7 P 0.29386 0.62099 0.40541 1.00000
P8 P 0.79386 0.87901 0.59459 1.00000
H1 H 0.21122 0.09575 0.95426 1.00000
H2 H 0.71122 0.40425 0.04574 1.00000
H3 H 0.78878 0.59575 0.54574 1.00000
H4 H 0.28878 0.90425 0.45426 1.00000
H5 H 0.78878 0.90425 0.04574 1.00000
H6 H 0.28878 0.59575 0.95426 1.00000
H7 H 0.21122 0.40425 0.45426 1.00000
H8 H 0.71122 0.09575 0.54574 1.00000
O1 O 0.35897 0.74574 0.94723 1.00000
O2 O 0.85897 0.75426 0.05277 1.00000
O3 O 0.64103 0.24574 0.55277 1.00000
O4 O 0.14103 0.25426 0.44723 1.00000
O5 O 0.64103 0.25426 0.05277 1.00000
O6 O 0.14103 0.24574 0.94723 1.00000
O7 O 0.35897 0.75426 0.44723 1.00000
O8 O 0.85897 0.74574 0.55277 1.00000
O9 O 0.25248 0.99359 0.96979 1.00000
O10 O 0.75248 0.50641 0.03021 1.00000
O11 O 0.74752 0.49359 0.53021 1.00000
O12 O 0.24752 0.00641 0.46979 1.00000
O13 O 0.74752 0.00641 0.03021 1.00000
O14 O 0.24752 0.49359 0.96979 1.00000
O15 O 0.25248 0.50641 0.46979 1.00000
O16 O 0.75248 0.99359 0.53021 1.00000
O17 O 0.60078 0.85625 0.64239 1.00000
O18 O 0.10078 0.64375 0.35761 1.00000
O19 O 0.39922 0.35625 0.85761 1.00000
O20 O 0.89922 0.14375 0.14239 1.00000
O21 O 0.39922 0.14375 0.35761 1.00000
O22 O 0.89922 0.35625 0.64239 1.00000
O23 O 0.60078 0.64375 0.14239 1.00000
O24 O 0.10078 0.85625 0.85761 1.00000
O25 O 0.95932 0.93949 0.64752 1.00000
O26 O 0.45932 0.56051 0.35248 1.00000
O27 O 0.04068 0.43949 0.85248 1.00000
O28 O 0.54068 0.06051 0.14752 1.00000
O29 O 0.04068 0.06051 0.35248 1.00000
O30 O 0.54068 0.43949 0.64752 1.00000
O31 O 0.95932 0.56051 0.14752 1.00000
O32 O 0.45932 0.93949 0.85248 1.00000
O33 O 0.47144 0.89524 0.27551 1.00000
O34 O 0.97144 0.60476 0.72449 1.00000
O35 O 0.52856 0.39524 0.22449 1.00000
O36 O 0.02856 0.10476 0.77551 1.00000
O37 O 0.52856 0.10476 0.72449 1.00000
O38 O 0.02856 0.39524 0.27551 1.00000
O39 O 0.47144 0.60476 0.77551 1.00000
O40 O 0.97144 0.89524 0.22449 1.00000
O41 O 0.72736 0.12188 0.27686 1.00000
O42 O 0.22736 0.37812 0.72314 1.00000
O43 O 0.27264 0.62188 0.22314 1.00000
O44 O 0.77264 0.87812 0.77686 1.00000
O45 O 0.27264 0.87812 0.72314 1.00000
O46 O 0.77264 0.62188 0.27686 1.00000
O47 O 0.72736 0.37812 0.77686 1.00000
O48 O 0.22736 0.12188 0.22314 1.00000
