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HoVH6

Alexandria ALEX

Alex-ID: agm079353492 · Space group: P1 (#1)

Basic Information

Formula
HoVH6
Alex-ID
agm079353492
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
65.25
ų
Cell a
3.5105
Å
Cell b
4.6310
Å
Cell c
4.0699
Å
α angle
83.46
°
β angle
89.85
°
γ angle
83.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoVH6
Ho
1.00 · 12.5%
V
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.3154
eV/atom
Corrected total energy
-35.6588
eV
Raw total energy
-35.6588
eV

Electronic Structure

Indirect band gap
0.1513
eV
Direct band gap
0.5288
eV
DOS at Fermi level
0.2471
Total magnetisation
1.9980
μB

Additional Information

Prototype ID

ABC6_2199_spg6

Decomposition

HoH3 HoH11 VH2

Computed at

2025-06-26 06:15:34

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: agm079353492).

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 agm079353492
data_agm079353492
_cell_length_a     3.51049
_cell_length_b     4.63100
_cell_length_c     4.06988
_cell_angle_alpha  83.46469
_cell_angle_beta   89.85289
_cell_angle_gamma  83.04722
_cell_volume       65.24687
_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 0.53305 0.52248 0.33439 1.00000
  V1 V 0.91537 0.97602 0.74747 1.00000
  H1 H 0.99615 0.69010 0.06918 1.00000
  H2 H 0.45487 0.84331 0.83677 1.00000
  H3 H 0.06559 0.24068 0.43094 1.00000
  H4 H 0.64314 0.01654 0.38979 1.00000
  H5 H 0.62438 0.30989 0.85841 1.00000
  H6 H 0.01743 0.65099 0.58305 1.00000
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