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Hf2VH2

Alexandria ALEX

Alex-ID: agm007290147 · Space group: P-1 (#2)

Basic Information

Formula
Hf2VH2
Alex-ID
agm007290147
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.18
ų
Cell a
4.8553
Å
Cell b
5.7178
Å
Cell c
5.8372
Å
α angle
96.12
°
β angle
113.95
°
γ angle
115.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2VH2
Hf
4.00 · 40.0%
V
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
-0.2117
eV/atom
Corrected total energy
-73.1265
eV
Raw total energy
-73.1265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
8.9295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_26_spg2

Decomposition

V HfH

Computed at

2025-05-27 15:40:50

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: agm007290147).

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 agm007290147
data_agm007290147
_cell_length_a     4.85531
_cell_length_b     5.71777
_cell_length_c     5.83716
_cell_angle_alpha  96.11993
_cell_angle_beta   113.95130
_cell_angle_gamma  115.80265
_cell_volume       125.17574
_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 0.23565 0.71084 0.77838 1.00000
  Hf2 Hf 0.41603 0.24178 0.60392 1.00000
  Hf3 Hf 0.58397 0.75822 0.39608 1.00000
  Hf4 Hf 0.76435 0.28916 0.22162 1.00000
  V1 V 0.92559 0.77337 0.08188 1.00000
  V2 V 0.07441 0.22663 0.91812 1.00000
  H1 H 0.60624 0.98951 0.70616 1.00000
  H2 H 0.76627 0.65250 0.72707 1.00000
  H3 H 0.39376 0.01049 0.29384 1.00000
  H4 H 0.23373 0.34750 0.27293 1.00000
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