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Fe5CuSb3

Alexandria ALEX

Alex-ID: agm072397933 · Space group: Cm (#8)

Basic Information

Formula
Fe5CuSb3
Alex-ID
agm072397933
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
145.99
ų
Cell a
7.0903
Å
Cell b
7.0903
Å
Cell c
5.7042
Å
α angle
66.46
°
β angle
66.46
°
γ angle
34.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5CuSb3
Fe
5.00 · 55.6%
Cu
1.00 · 11.1%
Sb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
0.1129
eV/atom
Corrected total energy
-57.8242
eV
Raw total energy
-57.8242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
7.3864
Total magnetisation
10.0020
μB

Additional Information

Prototype ID

AB3C5_1196_spg8

Decomposition

Fe Cu FeSb2

Computed at

2024-09-24 06:48:02.609198

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: agm072397933).

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 agm072397933
data_agm072397933
_cell_length_a     7.09034
_cell_length_b     7.09034
_cell_length_c     5.70424
_cell_angle_alpha  66.45739
_cell_angle_beta   66.45739
_cell_angle_gamma  34.07835
_cell_volume       145.98994
_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
  Fe1 Fe 0.13496 0.13496 0.92568 1.00000
  Fe2 Fe 0.97441 0.97441 0.84458 1.00000
  Fe3 Fe 0.64499 0.64499 0.16162 1.00000
  Fe4 Fe 0.13988 0.13988 0.40740 1.00000
  Fe5 Fe 0.48189 0.48189 0.08248 1.00000
  Cu1 Cu 0.31133 0.31133 0.50684 1.00000
  Sb1 Sb 0.64872 0.64872 0.64412 1.00000
  Sb2 Sb 0.31499 0.31499 0.98544 1.00000
  Sb3 Sb 0.95635 0.95635 0.37605 1.00000
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