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Sc4Ga12Fe

Alexandria ALEX

Alex-ID: agm006016569 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Sc4Ga12Fe
Alex-ID
agm006016569
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
289.71
ų
Cell a
7.2199
Å
Cell b
7.2199
Å
Cell c
7.2199
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ga12Fe
Sc
4.00 · 23.5%
Ga
12.00 · 70.6%
Fe
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.4682
eV/atom
Corrected total energy
-78.1006
eV
Raw total energy
-78.1005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6508
Total magnetisation
1.2743
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

Sc3Ga5 Sc(GaFe)6 ScGa3

Computed at

2023-08-08 11:19:12.896928

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: agm006016569).

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 agm006016569
data_agm006016569
_cell_length_a     7.21986
_cell_length_b     7.21986
_cell_length_c     7.21986
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       289.71119
_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 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.28352 0.28352 0.00000 1.00000
  Ga2 Ga 0.71648 0.71648 0.00000 1.00000
  Ga3 Ga 0.71648 0.00000 0.71648 1.00000
  Ga4 Ga 0.28352 0.00000 0.28352 1.00000
  Ga5 Ga 0.00000 0.28352 0.28352 1.00000
  Ga6 Ga 0.00000 0.71648 0.71648 1.00000
  Ga7 Ga 0.25000 0.75000 0.50000 1.00000
  Ga8 Ga 0.75000 0.25000 0.50000 1.00000
  Ga9 Ga 0.25000 0.50000 0.75000 1.00000
  Ga10 Ga 0.75000 0.50000 0.25000 1.00000
  Ga11 Ga 0.50000 0.25000 0.75000 1.00000
  Ga12 Ga 0.50000 0.75000 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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