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Sc2Fe2Cu

Alexandria ALEX

Alex-ID: agm005413044 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2Fe2Cu
Alex-ID
agm005413044
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
84.44
ų
Cell a
7.9441
Å
Cell b
7.9441
Å
Cell c
7.9441
Å
α angle
155.76
°
β angle
155.76
°
γ angle
34.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Fe2Cu
Sc
2.00 · 40.0%
Fe
2.00 · 40.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3273
eV/atom
Formation energy
0.0650
eV/atom
Corrected total energy
-33.4236
eV
Raw total energy
-33.4236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
2.6318
Total magnetisation
3.7433
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

ScFe2 ScCu

Computed at

2023-03-17 20:36:43.877747

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: agm005413044).

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 agm005413044
data_agm005413044
_cell_length_a     7.94412
_cell_length_b     7.94412
_cell_length_c     7.94412
_cell_angle_alpha  155.75651
_cell_angle_beta   155.75651
_cell_angle_gamma  34.55143
_cell_volume       84.43941
_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 0.60707 0.60707 0.00000 1.00000
  Sc2 Sc 0.39293 0.39293 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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