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Hf5Sc3Ga

Alexandria ALEX

Alex-ID: agm072211652 · Space group: P1 (#1)

Basic Information

Formula
Hf5Sc3Ga
Alex-ID
agm072211652
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.88
ų
Cell a
5.4668
Å
Cell b
5.4480
Å
Cell c
6.9843
Å
α angle
82.74
°
β angle
75.46
°
γ angle
80.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Sc3Ga
Hf
5.00 · 55.6%
Sc
3.00 · 33.3%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-0.0496
eV/atom
Corrected total energy
-72.2378
eV
Raw total energy
-72.2378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
11.3436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1186_spg1

Decomposition

Sc2Ga Hf5Sc

Computed at

2024-09-24 19:36:45.115439

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: agm072211652).

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 agm072211652
data_agm072211652
_cell_length_a     5.46678
_cell_length_b     5.44796
_cell_length_c     6.98431
_cell_angle_alpha  82.73907
_cell_angle_beta   75.45848
_cell_angle_gamma  80.66837
_cell_volume       197.88342
_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 0.99382 0.62250 0.44564 1.00000
  Hf2 Hf 0.07908 0.83626 0.01153 1.00000
  Hf3 Hf 0.30285 0.27358 0.12406 1.00000
  Hf4 Hf 0.53091 0.72212 0.21694 1.00000
  Hf5 Hf 0.85639 0.39960 0.90261 1.00000
  Sc1 Sc 0.19289 0.06544 0.57448 1.00000
  Sc2 Sc 0.43346 0.50729 0.68358 1.00000
  Sc3 Sc 0.75714 0.17657 0.34948 1.00000
  Ga1 Ga 0.64578 0.95251 0.79005 1.00000
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