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SrFe4Cu

Alexandria ALEX

Alex-ID: agm005437139 · Space group: F-43m (#216)

Basic Information

Formula
SrFe4Cu
Alex-ID
agm005437139
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
93.86
ų
Cell a
5.1011
Å
Cell b
5.1011
Å
Cell c
5.1011
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe4Cu
Sr
1.00 · 16.7%
Fe
4.00 · 66.7%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4937
eV/atom
Formation energy
0.4676
eV/atom
Corrected total energy
-36.8943
eV
Raw total energy
-36.8943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8769
Total magnetisation
10.3715
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Fe SrCu

Computed at

2023-03-20 18:31:28.481329

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: agm005437139).

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 agm005437139
data_agm005437139
_cell_length_a     5.10108
_cell_length_b     5.10108
_cell_length_c     5.10108
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       93.85808
_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
  Sr1 Sr 0.75000 0.75000 0.75000 1.00000
  Fe1 Fe 0.87711 0.37430 0.37430 1.00000
  Fe2 Fe 0.37430 0.37430 0.87711 1.00000
  Fe3 Fe 0.37430 0.87711 0.37430 1.00000
  Fe4 Fe 0.37430 0.37430 0.37430 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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