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HEAS Data Platform · Materials Science Database

K3YbV2O8

Alexandria ALEX

Alex-ID: agm005257993 · Space group: P-3m1 (#164)

Basic Information

Formula
K3YbV2O8
Alex-ID
agm005257993
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
240.65
ų
Cell a
6.0184
Å
Cell b
6.0184
Å
Cell c
7.6716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3YbV2O8
K
3.00 · 21.4%
Yb
1.00 · 7.1%
V
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5754
eV/atom
Corrected total energy
-98.7909
eV
Raw total energy
-89.8085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8292
Total magnetisation
1.1324
μB

Additional Information

Prototype ID

AB2C3D8_188_spg164

Decomposition

K3YbV2O8

Computed at

2023-05-06 20:22:34.993119

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: agm005257993).

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 agm005257993
data_agm005257993
_cell_length_a     6.01842
_cell_length_b     6.01842
_cell_length_c     7.67163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       240.64850
_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 0.66667 0.33333 0.31239 1.00000
  K2 K 0.33333 0.66667 0.68761 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Yb1 Yb 0.00000 0.00000 0.50000 1.00000
  V1 V 0.66667 0.33333 0.75643 1.00000
  V2 V 0.33333 0.66667 0.24357 1.00000
  O1 O 0.66667 0.33333 0.97619 1.00000
  O2 O 0.33333 0.66667 0.02381 1.00000
  O3 O 0.82547 0.65094 0.67689 1.00000
  O4 O 0.34906 0.17453 0.67689 1.00000
  O5 O 0.82547 0.17453 0.67689 1.00000
  O6 O 0.17453 0.34906 0.32311 1.00000
  O7 O 0.65094 0.82547 0.32311 1.00000
  O8 O 0.17453 0.82547 0.32311 1.00000
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