Navigation

HEAS Data Platform · Materials Science Database

HoV2O6

Alexandria ALEX

Alex-ID: agm002230481 · Space group: C2/m (#12)

Basic Information

Formula
HoV2O6
Alex-ID
agm002230481
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.25
ų
Cell a
3.6976
Å
Cell b
5.1373
Å
Cell c
6.9976
Å
α angle
114.35
°
β angle
90.00
°
γ angle
111.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoV2O6
Ho
1.00 · 11.1%
O
6.00 · 66.7%
V
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-2.8526
eV/atom
Corrected total energy
-78.2385
eV
Raw total energy
-70.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
1.4874
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

VO2 HoVO4

Computed at

2018-07-08 15:57:40

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: agm002230481).

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 agm002230481
data_agm002230481
_cell_length_a     3.69757
_cell_length_b     5.13725
_cell_length_c     6.99758
_cell_angle_alpha  114.35121
_cell_angle_beta   89.99983
_cell_angle_gamma  111.09394
_cell_volume       111.24673
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  O1 O 0.70741 0.41484 0.57762 1.00000
  O2 O 0.29259 0.58515 0.42238 1.00000
  O3 O 0.34413 0.68829 0.87999 1.00000
  O4 O 0.02549 0.05088 0.69247 1.00000
  O5 O 0.65587 0.31171 0.12001 1.00000
  O6 O 0.97451 0.94912 0.30753 1.00000
  V1 V 0.17932 0.35864 0.61912 1.00000
  V2 V 0.82068 0.64136 0.38088 1.00000
Get direct link