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KUV(PO4)3

Alexandria ALEX

Alex-ID: agm010948176 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
KUV(PO4)3
Alex-ID
agm010948176
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
548.14
ų
Cell a
9.5438
Å
Cell b
9.5438
Å
Cell c
9.5438
Å
α angle
55.34
°
β angle
55.34
°
γ angle
55.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KUV(PO4)3
K
2.00 · 5.6%
U
2.00 · 5.6%
V
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-2.9167
eV/atom
Corrected total energy
-299.4763
eV
Raw total energy
-279.2573
eV

Electronic Structure

Indirect band gap
0.0545
eV
Direct band gap
0.0545
eV
DOS at Fermi level
16.7677
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

UPO5 KVP2O7

Computed at

2025-01-26 22:02:52

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: agm010948176).

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 agm010948176
data_agm010948176
_cell_length_a     9.54384
_cell_length_b     9.54384
_cell_length_c     9.54384
_cell_angle_alpha  55.34021
_cell_angle_beta   55.34021
_cell_angle_gamma  55.34021
_cell_volume       548.13735
_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 0.49593 0.49593 0.49593 1.00000
  K2 K 0.99593 0.99593 0.99593 1.00000
  U1 U 0.64730 0.64730 0.64730 1.00000
  U2 U 0.14730 0.14730 0.14730 1.00000
  V1 V 0.34952 0.34952 0.34952 1.00000
  V2 V 0.84952 0.84952 0.84952 1.00000
  P1 P 0.54737 0.97581 0.23196 1.00000
  P2 P 0.97581 0.23196 0.54737 1.00000
  P3 P 0.23196 0.54737 0.97581 1.00000
  P4 P 0.04737 0.73196 0.47581 1.00000
  P5 P 0.73196 0.47581 0.04737 1.00000
  P6 P 0.47581 0.04737 0.73196 1.00000
  O1 O 0.44658 0.20772 0.55885 1.00000
  O2 O 0.20772 0.55885 0.44658 1.00000
  O3 O 0.55885 0.44658 0.20772 1.00000
  O4 O 0.94658 0.05885 0.70772 1.00000
  O5 O 0.05885 0.70772 0.94658 1.00000
  O6 O 0.70772 0.94658 0.05885 1.00000
  O7 O 0.58156 0.79777 0.40370 1.00000
  O8 O 0.79777 0.40370 0.58156 1.00000
  O9 O 0.40370 0.58156 0.79777 1.00000
  O10 O 0.08156 0.90370 0.29777 1.00000
  O11 O 0.90370 0.29777 0.08156 1.00000
  O12 O 0.29777 0.08156 0.90370 1.00000
  O13 O 0.51457 0.13970 0.25346 1.00000
  O14 O 0.13970 0.25346 0.51457 1.00000
  O15 O 0.25346 0.51457 0.13970 1.00000
  O16 O 0.01457 0.75346 0.63970 1.00000
  O17 O 0.75346 0.63970 0.01457 1.00000
  O18 O 0.63970 0.01457 0.75346 1.00000
  O19 O 0.49232 0.87240 0.73417 1.00000
  O20 O 0.87240 0.73417 0.49232 1.00000
  O21 O 0.73417 0.49232 0.87240 1.00000
  O22 O 0.99232 0.23417 0.37240 1.00000
  O23 O 0.23417 0.37240 0.99232 1.00000
  O24 O 0.37240 0.99232 0.23417 1.00000
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