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K2V2(PO4)3

Alexandria ALEX

Alex-ID: agm009085477 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
K2V2(PO4)3
Alex-ID
agm009085477
Elements
4
Sites
76
Space group
P2_13 (#198)
Crystal system
cubic
Volume
992.88
ų
Cell a
9.9762
Å
Cell b
9.9762
Å
Cell c
9.9762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2V2(PO4)3
K
8.00 · 10.5%
V
8.00 · 10.5%
P
12.00 · 15.8%
O
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-2.6713
eV/atom
Corrected total energy
-587.7010
eV
Raw total energy
-540.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6950
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A2B2C3D12_1_spg198

Decomposition

KVPO5 KVP2O7

Computed at

2024-12-11 08:23:24

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: agm009085477).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm009085477
data_agm009085477
_cell_length_a     9.97620
_cell_length_b     9.97620
_cell_length_c     9.97620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       992.87812
_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 0.93306 0.93306 0.93306 1.00000
  K2 K 0.43306 0.56694 0.06694 1.00000
  K3 K 0.56694 0.06694 0.43306 1.00000
  K4 K 0.06694 0.43306 0.56694 1.00000
  K5 K 0.70552 0.70552 0.70552 1.00000
  K6 K 0.79448 0.29448 0.20552 1.00000
  K7 K 0.29448 0.20552 0.79448 1.00000
  K8 K 0.20552 0.79448 0.29448 1.00000
  V1 V 0.41154 0.41154 0.41154 1.00000
  V2 V 0.58846 0.91154 0.08846 1.00000
  V3 V 0.91154 0.08846 0.58846 1.00000
  V4 V 0.08846 0.58846 0.91154 1.00000
  V5 V 0.85688 0.64312 0.35688 1.00000
  V6 V 0.64312 0.35688 0.85688 1.00000
  V7 V 0.35688 0.85688 0.64312 1.00000
  V8 V 0.14312 0.14312 0.14312 1.00000
  P1 P 0.37283 0.54102 0.72467 1.00000
  P2 P 0.87283 0.95898 0.27533 1.00000
  P3 P 0.62717 0.04102 0.77533 1.00000
  P4 P 0.95898 0.27533 0.87283 1.00000
  P5 P 0.77533 0.62717 0.04102 1.00000
  P6 P 0.27533 0.87283 0.95898 1.00000
  P7 P 0.54102 0.72467 0.37283 1.00000
  P8 P 0.72467 0.37283 0.54102 1.00000
  P9 P 0.04102 0.77533 0.62717 1.00000
  P10 P 0.45898 0.22467 0.12717 1.00000
  P11 P 0.22467 0.12717 0.45898 1.00000
  P12 P 0.12717 0.45898 0.22467 1.00000
  O1 O 0.23791 0.52083 0.79959 1.00000
  O2 O 0.73791 0.97917 0.20041 1.00000
  O3 O 0.76209 0.02083 0.70041 1.00000
  O4 O 0.97917 0.20041 0.73791 1.00000
  O5 O 0.70041 0.76209 0.02083 1.00000
  O6 O 0.20041 0.73791 0.97917 1.00000
  O7 O 0.52083 0.79959 0.23791 1.00000
  O8 O 0.79959 0.23791 0.52083 1.00000
  O9 O 0.02083 0.70041 0.76209 1.00000
  O10 O 0.47917 0.29959 0.26209 1.00000
  O11 O 0.29959 0.26209 0.47917 1.00000
  O12 O 0.26209 0.47917 0.29959 1.00000
  O13 O 0.34923 0.49740 0.57798 1.00000
  O14 O 0.84923 0.00260 0.42202 1.00000
  O15 O 0.65077 0.99740 0.92202 1.00000
  O16 O 0.00260 0.42202 0.84923 1.00000
  O17 O 0.92202 0.65077 0.99740 1.00000
  O18 O 0.42202 0.84923 0.00260 1.00000
  O19 O 0.70219 0.52575 0.95056 1.00000
  O20 O 0.49740 0.57798 0.34923 1.00000
  O21 O 0.99740 0.92202 0.65077 1.00000
  O22 O 0.50260 0.07798 0.15077 1.00000
  O23 O 0.07798 0.15077 0.50260 1.00000
  O24 O 0.15077 0.50260 0.07798 1.00000
  O25 O 0.47425 0.45056 0.79781 1.00000
  O26 O 0.97425 0.04944 0.20219 1.00000
  O27 O 0.52575 0.95056 0.70219 1.00000
  O28 O 0.04944 0.20219 0.97425 1.00000
  O29 O 0.07778 0.31204 0.23021 1.00000
  O30 O 0.23021 0.07778 0.31204 1.00000
  O31 O 0.31204 0.23021 0.07778 1.00000
  O32 O 0.18796 0.76979 0.57778 1.00000
  O33 O 0.73021 0.42222 0.68796 1.00000
  O34 O 0.68796 0.73021 0.42222 1.00000
  O35 O 0.26979 0.92222 0.81204 1.00000
  O36 O 0.76979 0.57778 0.18796 1.00000
  O37 O 0.81204 0.26979 0.92222 1.00000
  O38 O 0.57778 0.18796 0.76979 1.00000
  O39 O 0.92222 0.81204 0.26979 1.00000
  O40 O 0.42222 0.68796 0.73021 1.00000
  O41 O 0.02575 0.54944 0.29781 1.00000
  O42 O 0.29781 0.02575 0.54944 1.00000
  O43 O 0.54944 0.29781 0.02575 1.00000
  O44 O 0.95056 0.70219 0.52575 1.00000
  O45 O 0.79781 0.47425 0.45056 1.00000
  O46 O 0.45056 0.79781 0.47425 1.00000
  O47 O 0.20219 0.97425 0.04944 1.00000
  O48 O 0.57798 0.34923 0.49740 1.00000
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