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HEAS Data Platform · Materials Science Database

Sc8Ga2Fe

Alexandria ALEX

Alex-ID: agm003530751 · Space group: C2/m (#12)

Basic Information

Formula
Sc8Ga2Fe
Alex-ID
agm003530751
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.32
ų
Cell a
4.8668
Å
Cell b
6.3249
Å
Cell c
8.3664
Å
α angle
111.66
°
β angle
106.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Ga2Fe
Sc
8.00 · 72.7%
Ga
2.00 · 18.2%
Fe
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.2789
eV/atom
Corrected total energy
-68.2419
eV
Raw total energy
-68.2419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
12.2218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Sc12Ga2Fe3 Sc8Ga3Fe Sc

Computed at

2022-03-17 14:51:48.693233

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: agm003530751).

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 agm003530751
data_agm003530751
_cell_length_a     4.86676
_cell_length_b     6.32489
_cell_length_c     8.36639
_cell_angle_alpha  111.66094
_cell_angle_beta   106.90895
_cell_angle_gamma  90.00000
_cell_volume       227.32356
_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
  Sc1 Sc 0.40528 0.58289 0.81056 1.00000
  Sc2 Sc 0.64842 0.93639 0.29684 1.00000
  Sc3 Sc 0.80345 0.72876 0.60689 1.00000
  Sc4 Sc 0.98627 0.22048 0.97254 1.00000
  Sc5 Sc 0.19655 0.27124 0.39311 1.00000
  Sc6 Sc 0.35158 0.06361 0.70316 1.00000
  Sc7 Sc 0.59472 0.41711 0.18944 1.00000
  Sc8 Sc 0.01373 0.77952 0.02746 1.00000
  Ga1 Ga 0.82259 0.30726 0.64517 1.00000
  Ga2 Ga 0.17741 0.69274 0.35483 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
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