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Hf3(VH2)2

Alexandria ALEX

Alex-ID: agm003340932 · Space group: C2/c (#15)

Basic Information

Formula
Hf3(VH2)2
Alex-ID
agm003340932
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.97
ų
Cell a
5.1257
Å
Cell b
6.4531
Å
Cell c
6.4531
Å
α angle
101.23
°
β angle
81.04
°
γ angle
81.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(VH2)2
Hf
6.00 · 33.3%
V
4.00 · 22.2%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2420
eV/atom
Formation energy
-0.1598
eV/atom
Corrected total energy
-124.9895
eV
Raw total energy
-124.9895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
11.8749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_502_spg15

Decomposition

Hf2H3 V HfH

Computed at

2022-01-29 14:53:23.565148

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: agm003340932).

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 agm003340932
data_agm003340932
_cell_length_a     5.12574
_cell_length_b     6.45313
_cell_length_c     6.45313
_cell_angle_alpha  101.22542
_cell_angle_beta   81.04256
_cell_angle_gamma  81.04256
_cell_volume       202.96668
_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 0.95788 0.98337 0.23105 1.00000
  Hf2 Hf 0.54212 0.76895 0.01663 1.00000
  Hf3 Hf 0.04212 0.01663 0.76895 1.00000
  Hf4 Hf 0.45788 0.23105 0.98337 1.00000
  Hf5 Hf 0.25000 0.60369 0.39631 1.00000
  Hf6 Hf 0.75000 0.39631 0.60369 1.00000
  V1 V 0.37908 0.15459 0.43284 1.00000
  V2 V 0.12092 0.56716 0.84541 1.00000
  V3 V 0.62092 0.84541 0.56716 1.00000
  V4 V 0.87908 0.43284 0.15459 1.00000
  H1 H 0.32212 0.88797 0.32572 1.00000
  H2 H 0.17788 0.67428 0.11203 1.00000
  H3 H 0.67788 0.11203 0.67428 1.00000
  H4 H 0.82212 0.32572 0.88797 1.00000
  H5 H 0.07480 0.29820 0.33351 1.00000
  H6 H 0.42520 0.66649 0.70180 1.00000
  H7 H 0.92520 0.70180 0.66649 1.00000
  H8 H 0.57480 0.33351 0.29820 1.00000
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