Navigation

HEAS Data Platform · Materials Science Database

Sc2Fe2Au

Alexandria ALEX

Alex-ID: agm005416601 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2Fe2Au
Alex-ID
agm005416601
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.15
ų
Cell a
5.0848
Å
Cell b
5.0848
Å
Cell c
5.0848
Å
α angle
121.89
°
β angle
121.89
°
γ angle
86.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Fe2Au
Sc
2.00 · 40.0%
Fe
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6080
eV/atom
Formation energy
0.1208
eV/atom
Corrected total energy
-32.2620
eV
Raw total energy
-32.2620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
6.8065
Total magnetisation
2.8359
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

ScFe2 ScAu

Computed at

2023-03-17 20:32:12.060354

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: agm005416601).

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 agm005416601
data_agm005416601
_cell_length_a     5.08477
_cell_length_b     5.08477
_cell_length_c     5.08477
_cell_angle_alpha  121.89033
_cell_angle_beta   121.89033
_cell_angle_gamma  86.75590
_cell_volume       90.14721
_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 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.64870 0.64870 0.00000 1.00000
  Fe2 Fe 0.35130 0.35130 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link