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HfV3Ga2

Alexandria ALEX

Alex-ID: agm003426348 · Space group: C2/m (#12)

Basic Information

Formula
HfV3Ga2
Alex-ID
agm003426348
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.44
ų
Cell a
4.0029
Å
Cell b
6.7651
Å
Cell c
8.3637
Å
α angle
117.48
°
β angle
90.00
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfV3Ga2
Hf
2.00 · 16.7%
V
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-0.1619
eV/atom
Corrected total energy
-88.6785
eV
Raw total energy
-88.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
11.7129
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

V3Ga Hf3(VGa2)2 V13Ga3

Computed at

2022-02-15 05:21:11.977796

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: agm003426348).

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 agm003426348
data_agm003426348
_cell_length_a     4.00290
_cell_length_b     6.76512
_cell_length_c     8.36373
_cell_angle_alpha  117.47587
_cell_angle_beta   90.00000
_cell_angle_gamma  107.20845
_cell_volume       189.44238
_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 0.85349 0.70698 0.98659 1.00000
  Hf2 Hf 0.14651 0.29302 0.01341 1.00000
  V1 V 0.30955 0.61909 0.49687 1.00000
  V2 V 0.94739 0.89477 0.61462 1.00000
  V3 V 0.57694 0.15388 0.67624 1.00000
  V4 V 0.42306 0.84612 0.32376 1.00000
  V5 V 0.05261 0.10523 0.38538 1.00000
  V6 V 0.69045 0.38091 0.50313 1.00000
  Ga1 Ga 0.45476 0.90951 0.83636 1.00000
  Ga2 Ga 0.54524 0.09049 0.16364 1.00000
  Ga3 Ga 0.78627 0.57254 0.26620 1.00000
  Ga4 Ga 0.21373 0.42746 0.73380 1.00000
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