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HoV2ZnO6

Alexandria ALEX

Alex-ID: agm005260192 · Space group: Pc (#7)

Basic Information

Formula
HoV2ZnO6
Alex-ID
agm005260192
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
224.78
ų
Cell a
5.5814
Å
Cell b
5.3004
Å
Cell c
9.2489
Å
α angle
55.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoV2ZnO6
Ho
2.00 · 10.0%
V
4.00 · 20.0%
Zn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-2.6993
eV/atom
Corrected total energy
-161.6730
eV
Raw total energy
-146.5175
eV

Electronic Structure

Indirect band gap
1.1231
eV
Direct band gap
1.2056
eV
DOS at Fermi level
-0.0065
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_59_spg31

Decomposition

HoVO3 V2ZnO4 HoVO4 ZnO

Computed at

2023-05-08 14:02:39.469478

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: agm005260192).

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 agm005260192
data_agm005260192
_cell_length_a     5.58144
_cell_length_b     5.30039
_cell_length_c     9.24889
_cell_angle_alpha  55.23524
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.77672
_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 0.82513 0.27065 0.74952 1.00000
  Ho2 Ho 0.17487 0.27065 0.24952 1.00000
  V1 V 0.27508 0.00291 0.00080 1.00000
  V2 V 0.27851 0.50357 0.49970 1.00000
  V3 V 0.72492 0.00291 0.50080 1.00000
  V4 V 0.72149 0.50357 0.99970 1.00000
  Zn1 Zn 0.17670 0.77069 0.74710 1.00000
  Zn2 Zn 0.82330 0.77069 0.24710 1.00000
  O1 O 0.26293 0.85756 0.25342 1.00000
  O2 O 0.57164 0.23457 0.94644 1.00000
  O3 O 0.54676 0.61716 0.55461 1.00000
  O4 O 0.04853 0.36698 0.94416 1.00000
  O5 O 0.04663 0.74406 0.55568 1.00000
  O6 O 0.78350 0.13184 0.24856 1.00000
  O7 O 0.73707 0.85756 0.75342 1.00000
  O8 O 0.42836 0.23457 0.44644 1.00000
  O9 O 0.45324 0.61716 0.05461 1.00000
  O10 O 0.95337 0.74406 0.05568 1.00000
  O11 O 0.95147 0.36698 0.44416 1.00000
  O12 O 0.21650 0.13184 0.74856 1.00000
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