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HfVH6

Alexandria ALEX

Alex-ID: agm076153331 · Space group: P-6 (#174)

Basic Information

Formula
HfVH6
Alex-ID
agm076153331
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
58.57
ų
Cell a
4.7383
Å
Cell b
3.0105
Å
Cell c
4.7390
Å
α angle
90.00
°
β angle
60.05
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfVH6
Hf
1.00 · 12.5%
V
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.2891
eV/atom
Corrected total energy
-40.8230
eV
Raw total energy
-40.8230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.5677
Total magnetisation
1.1171
μB

Additional Information

Prototype ID

ABC6_2190_spg187

Decomposition

Hf4H15 VH2 H2

Computed at

2025-06-26 13:14:36

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: agm076153331).

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 agm076153331
data_agm076153331
_cell_length_a     4.73833
_cell_length_b     3.01052
_cell_length_c     4.73901
_cell_angle_alpha  89.99518
_cell_angle_beta   60.04906
_cell_angle_gamma  89.99492
_cell_volume       58.57329
_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
  Hf1 Hf 0.63542 0.59381 0.51055 1.00000
  V1 V 0.30207 0.09353 0.17691 1.00000
  H1 H 0.09144 0.59380 0.44250 1.00000
  H2 H 0.34124 0.09376 0.53641 1.00000
  H3 H 0.66179 0.09382 0.77886 1.00000
  H4 H 0.56759 0.59382 0.12242 1.00000
  H5 H 0.24706 0.59369 0.96606 1.00000
  H6 H 0.90340 0.09378 0.21630 1.00000
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