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Hf2Al4Ga3

Alexandria ALEX

Alex-ID: agm005658945 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Al4Ga3
Alex-ID
agm005658945
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.55
ų
Cell a
4.2796
Å
Cell b
5.5635
Å
Cell c
7.4725
Å
α angle
76.85
°
β angle
89.43
°
γ angle
67.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Al4Ga3
Hf
2.00 · 22.2%
Al
4.00 · 44.4%
Ga
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
-0.1915
eV/atom
Corrected total energy
-45.7001
eV
Raw total energy
-45.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

HfAl2Ga Al19Ga Hf2(AlGa)3

Computed at

2023-06-26 17:15:04.835944

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: agm005658945).

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 agm005658945
data_agm005658945
_cell_length_a     4.27958
_cell_length_b     5.56353
_cell_length_c     7.47246
_cell_angle_alpha  76.85298
_cell_angle_beta   89.42956
_cell_angle_gamma  67.55742
_cell_volume       159.54615
_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 0.78629 0.43117 0.68411 1.00000
  Hf2 Hf 0.21371 0.56883 0.31589 1.00000
  Al1 Al 0.31925 0.36162 0.96969 1.00000
  Al2 Al 0.90072 0.19377 0.33268 1.00000
  Al3 Al 0.09928 0.80623 0.66732 1.00000
  Al4 Al 0.68075 0.63838 0.03031 1.00000
  Ga1 Ga 0.54466 0.90606 0.34425 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.45534 0.09394 0.65575 1.00000
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