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Sc2GaFe3

Alexandria ALEX

Alex-ID: agm005684005 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc2GaFe3
Alex-ID
agm005684005
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
88.62
ų
Cell a
4.9847
Å
Cell b
4.9847
Å
Cell c
5.0250
Å
α angle
89.97
°
β angle
119.81
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2GaFe3
Sc
2.00 · 33.3%
Ga
1.00 · 16.7%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.3417
eV/atom
Corrected total energy
-43.1306
eV
Raw total energy
-43.1306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.3869
Total magnetisation
3.9858
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Sc2GaFe3

Computed at

2023-08-24 17:56:00.713173

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: agm005684005).

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 agm005684005
data_agm005684005
_cell_length_a     4.98471
_cell_length_b     4.98471
_cell_length_c     5.02505
_cell_angle_alpha  89.96709
_cell_angle_beta   119.81276
_cell_angle_gamma  119.95961
_cell_volume       88.61664
_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 0.75753 0.37884 0.13637 1.00000
  Sc2 Sc 0.24247 0.62116 0.86363 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
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