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Hf7Ga5

Alexandria ALEX

Alex-ID: agm003293240 · Space group: C2/m (#12)

Basic Information

Formula
Hf7Ga5
Alex-ID
agm003293240
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.41
ų
Cell a
4.0998
Å
Cell b
6.4667
Å
Cell c
10.5090
Å
α angle
115.52
°
β angle
90.00
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7Ga5
Hf
7.00 · 58.3%
Ga
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
-0.2811
eV/atom
Corrected total energy
-88.1942
eV
Raw total energy
-88.1942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_105_spg12

Decomposition

Hf5Ga3 HfGa

Computed at

2022-01-17 04:29:12.874012

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: agm003293240).

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 agm003293240
data_agm003293240
_cell_length_a     4.09976
_cell_length_b     6.46667
_cell_length_c     10.50903
_cell_angle_alpha  115.52065
_cell_angle_beta   90.00000
_cell_angle_gamma  108.48108
_cell_volume       235.40673
_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 0.39053 0.78105 0.74223 1.00000
  Hf2 Hf 0.60947 0.21895 0.25777 1.00000
  Hf3 Hf 0.91319 0.82637 0.25533 1.00000
  Hf4 Hf 0.08681 0.17363 0.74467 1.00000
  Hf5 Hf 0.65550 0.31101 0.99054 1.00000
  Hf6 Hf 0.50000 0.00000 0.50000 1.00000
  Hf7 Hf 0.34450 0.68899 0.00946 1.00000
  Ga1 Ga 0.16556 0.33112 0.47802 1.00000
  Ga2 Ga 0.83444 0.66888 0.52198 1.00000
  Ga3 Ga 0.24911 0.49822 0.21678 1.00000
  Ga4 Ga 0.75089 0.50178 0.78322 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
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