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Hf(Al3V2)2

Alexandria ALEX

Alex-ID: agm003662625 · Space group: I-42m (#121)

Basic Information

Formula
Hf(Al3V2)2
Alex-ID
agm003662625
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
200.16
ų
Cell a
6.5652
Å
Cell b
6.5652
Å
Cell c
6.5652
Å
α angle
90.04
°
β angle
119.98
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Al3V2)2
Hf
1.00 · 9.1%
Al
6.00 · 54.5%
V
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4899
eV/atom
Formation energy
0.1782
eV/atom
Corrected total energy
-66.9410
eV
Raw total energy
-66.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

AlV HfAl2

Computed at

2022-04-26 12:03:27.868504

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: agm003662625).

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 agm003662625
data_agm003662625
_cell_length_a     6.56523
_cell_length_b     6.56523
_cell_length_c     6.56523
_cell_angle_alpha  90.03758
_cell_angle_beta   119.97831
_cell_angle_gamma  119.97831
_cell_volume       200.16022
_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
  Al1 Al 0.00000 0.90986 0.52333 1.00000
  Al2 Al 0.00000 0.52333 0.90986 1.00000
  Al3 Al 0.61347 0.09014 0.09014 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.38653 0.47667 0.47667 1.00000
  Al6 Al 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.28872 0.58566 1.00000
  V2 V 0.70306 0.41434 0.41434 1.00000
  V3 V 0.00000 0.58566 0.28872 1.00000
  V4 V 0.29694 0.71128 0.71128 1.00000
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