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K5VP2(O4F)2

Alexandria ALEX

Alex-ID: agm010791135 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K5VP2(O4F)2
Alex-ID
agm010791135
Elements
5
Sites
54
Space group
P-3 (#147)
Crystal system
trigonal
Volume
839.60
ų
Cell a
11.4615
Å
Cell b
11.4615
Å
Cell c
7.3800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5VP2(O4F)2
K
15.00 · 27.8%
V
3.00 · 5.6%
P
6.00 · 11.1%
O
24.00 · 44.4%
F
6.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7386
eV/atom
Corrected total energy
-351.7510
eV
Raw total energy
-329.8501
eV

Electronic Structure

Indirect band gap
2.0034
eV
Direct band gap
2.0068
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D5E8_2_spg143

Decomposition

K5VP2(O4F)2

Computed at

2024-11-13 05:57:29.185926

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: agm010791135).

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 agm010791135
data_agm010791135
_cell_length_a     11.46150
_cell_length_b     11.46150
_cell_length_c     7.38001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       839.59599
_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 0.33333 0.66667 0.56836 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.66667 0.33333 0.43164 1.00000
  K4 K 0.33333 0.66667 0.05638 1.00000
  K5 K 0.32559 0.16533 0.21915 1.00000
  K6 K 0.16026 0.32559 0.78085 1.00000
  K7 K 0.00000 0.50000 0.50000 1.00000
  K8 K 0.83467 0.16026 0.21915 1.00000
  K9 K 0.67441 0.83467 0.78085 1.00000
  K10 K 0.83974 0.67441 0.21915 1.00000
  K11 K 0.50000 0.50000 0.50000 1.00000
  K12 K 0.66667 0.33333 0.94362 1.00000
  K13 K 0.00000 0.00000 0.00000 1.00000
  K14 K 0.16533 0.83974 0.78085 1.00000
  K15 K 0.50000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  P1 P 0.63151 0.81530 0.23983 1.00000
  P2 P 0.18470 0.81621 0.23983 1.00000
  P3 P 0.18379 0.36849 0.23983 1.00000
  P4 P 0.81530 0.18379 0.76017 1.00000
  P5 P 0.81621 0.63151 0.76017 1.00000
  P6 P 0.36849 0.18470 0.76017 1.00000
  O1 O 0.57621 0.77074 0.43300 1.00000
  O2 O 0.33097 0.42747 0.16129 1.00000
  O3 O 0.22926 0.80548 0.43300 1.00000
  O4 O 0.90350 0.33097 0.83871 1.00000
  O5 O 0.78673 0.89583 0.23303 1.00000
  O6 O 0.77074 0.19452 0.56700 1.00000
  O7 O 0.42379 0.22926 0.56700 1.00000
  O8 O 0.89090 0.78673 0.76697 1.00000
  O9 O 0.19452 0.42379 0.43300 1.00000
  O10 O 0.89175 0.58005 0.88775 1.00000
  O11 O 0.10825 0.41995 0.11225 1.00000
  O12 O 0.80548 0.57621 0.56700 1.00000
  O13 O 0.58005 0.68830 0.11225 1.00000
  O14 O 0.09650 0.66903 0.16129 1.00000
  O15 O 0.57253 0.90350 0.16129 1.00000
  O16 O 0.66903 0.57253 0.83871 1.00000
  O17 O 0.10417 0.89090 0.23303 1.00000
  O18 O 0.31170 0.89175 0.11225 1.00000
  O19 O 0.21327 0.10417 0.76697 1.00000
  O20 O 0.42747 0.09650 0.83871 1.00000
  O21 O 0.89583 0.10910 0.76697 1.00000
  O22 O 0.68830 0.10825 0.88775 1.00000
  O23 O 0.41995 0.31170 0.88775 1.00000
  O24 O 0.10910 0.21327 0.23303 1.00000
  F1 F 0.14040 0.58740 0.80582 1.00000
  F2 F 0.85960 0.41260 0.19418 1.00000
  F3 F 0.44699 0.85960 0.80582 1.00000
  F4 F 0.58740 0.44699 0.19418 1.00000
  F5 F 0.41260 0.55301 0.80582 1.00000
  F6 F 0.55301 0.14040 0.19418 1.00000
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