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HEAS Data Platform · Materials Science Database

KU2VO8

Alexandria ALEX

Alex-ID: agm004906321 · Space group: C2/m (#12)

Basic Information

Formula
KU2VO8
Alex-ID
agm004906321
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.72
ų
Cell a
5.0027
Å
Cell b
4.9966
Å
Cell c
7.0506
Å
α angle
88.58
°
β angle
88.59
°
γ angle
86.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU2VO8
K
1.00 · 8.3%
U
2.00 · 16.7%
V
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-3.1222
eV/atom
Corrected total energy
-109.9289
eV
Raw total energy
-102.6286
eV

Electronic Structure

Indirect band gap
1.0703
eV
Direct band gap
1.1085
eV
DOS at Fermi level
-0.0073
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

UV2O6 K2U2O7 UO3

Computed at

2023-01-03 19:43:04.617425

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: agm004906321).

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 agm004906321
data_agm004906321
_cell_length_a     5.00274
_cell_length_b     4.99661
_cell_length_c     7.05064
_cell_angle_alpha  88.58076
_cell_angle_beta   88.59277
_cell_angle_gamma  86.03624
_cell_volume       175.72165
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.49392 0.49393 0.75606 1.00000
  U2 U 0.50608 0.50607 0.24394 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20497 0.78420 0.20324 1.00000
  O2 O 0.68883 0.68996 0.00800 1.00000
  O3 O 0.78526 0.20591 0.20317 1.00000
  O4 O 0.79503 0.21580 0.79676 1.00000
  O5 O 0.31117 0.31004 0.99200 1.00000
  O6 O 0.21474 0.79409 0.79683 1.00000
  O7 O 0.66153 0.66354 0.51676 1.00000
  O8 O 0.33847 0.33646 0.48324 1.00000
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