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Hf(V3Ge2)2

Alexandria ALEX

Alex-ID: agm003661293 · Space group: I-42m (#121)

Basic Information

Formula
Hf(V3Ge2)2
Alex-ID
agm003661293
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
188.00
ų
Cell a
6.3865
Å
Cell b
6.3865
Å
Cell c
6.3865
Å
α angle
92.51
°
β angle
118.56
°
γ angle
118.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(V3Ge2)2
Hf
1.00 · 9.1%
V
6.00 · 54.5%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5269
eV/atom
Formation energy
0.0858
eV/atom
Corrected total energy
-82.1902
eV
Raw total energy
-82.1902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.9575
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

V5Ge3 HfVGe

Computed at

2022-04-08 13:44:53.315927

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: agm003661293).

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 agm003661293
data_agm003661293
_cell_length_a     6.38651
_cell_length_b     6.38651
_cell_length_c     6.38651
_cell_angle_alpha  92.50589
_cell_angle_beta   118.56393
_cell_angle_gamma  118.56393
_cell_volume       187.99778
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 1.00000 0.78066 0.50468 1.00000
  V2 V 1.00000 0.50468 0.78066 1.00000
  V3 V 0.72401 0.21934 0.21934 1.00000
  V4 V 0.50000 0.00000 0.50000 1.00000
  V5 V 0.27599 0.49532 0.49532 1.00000
  V6 V 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 1.00000 0.15091 0.61437 1.00000
  Ge2 Ge 0.53654 0.38563 0.38563 1.00000
  Ge3 Ge 1.00000 0.61437 0.15091 1.00000
  Ge4 Ge 0.46346 0.84909 0.84909 1.00000
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