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HoVO3

Alexandria ALEX

Alex-ID: agm005755379 · Space group: C2/c (#15)

Basic Information

Formula
HoVO3
Alex-ID
agm005755379
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
236.43
ų
Cell a
5.5802
Å
Cell b
5.6258
Å
Cell c
9.2950
Å
α angle
108.20
°
β angle
90.00
°
γ angle
119.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoVO3
Ho
4.00 · 20.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-3.2451
eV/atom
Corrected total energy
-179.1894
eV
Raw total energy
-164.0339
eV

Electronic Structure

Indirect band gap
1.6066
eV
Direct band gap
1.6407
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_5069_spg15

Decomposition

HoVO3

Computed at

2023-07-05 07:29:53.208058

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: agm005755379).

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 agm005755379
data_agm005755379
_cell_length_a     5.58016
_cell_length_b     5.62580
_cell_length_c     9.29503
_cell_angle_alpha  108.19988
_cell_angle_beta   90.00000
_cell_angle_gamma  119.73200
_cell_volume       236.42557
_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 0.17259 0.71069 0.86454 1.00000
  Ho2 Ho 0.46190 0.28931 0.63546 1.00000
  Ho3 Ho 0.82741 0.28931 0.13546 1.00000
  Ho4 Ho 0.53810 0.71069 0.36454 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.21659 1.00000 0.25000 1.00000
  V4 V 0.78341 0.00000 0.75000 1.00000
  O1 O 0.19453 0.29845 0.82001 1.00000
  O2 O 0.89608 0.70155 0.67999 1.00000
  O3 O 0.80547 0.70155 0.17999 1.00000
  O4 O 0.10392 0.29845 0.32001 1.00000
  O5 O 0.37220 0.65279 0.63465 1.00000
  O6 O 0.71941 0.34721 0.86535 1.00000
  O7 O 0.62780 0.34721 0.36535 1.00000
  O8 O 0.28059 0.65279 0.13465 1.00000
  O9 O 0.65972 0.87251 0.93351 1.00000
  O10 O 0.78720 0.12749 0.56649 1.00000
  O11 O 0.21280 0.87251 0.43351 1.00000
  O12 O 0.34028 0.12749 0.06649 1.00000
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