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FeSb2

Alexandria ALEX

Alex-ID: agm005459716 · Space group: Fd-3m (#227)

Basic Information

Formula
FeSb2
Alex-ID
agm005459716
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
158.31
ų
Cell a
6.0721
Å
Cell b
6.0721
Å
Cell c
6.0721
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSb2
Fe
2.00 · 33.3%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
1.1211
eV/atom
Formation energy
1.0921
eV/atom
Corrected total energy
-26.8625
eV
Raw total energy
-26.8625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8242
Total magnetisation
7.0689
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

FeSb2

Computed at

2023-03-20 20:13:24.319157

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: agm005459716).

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 agm005459716
data_agm005459716
_cell_length_a     6.07208
_cell_length_b     6.07208
_cell_length_c     6.07208
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       158.30571
_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 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.75000 0.75000 0.75000 1.00000
  Sb1 Sb 0.62500 0.12500 0.12500 1.00000
  Sb2 Sb 0.12500 0.62500 0.12500 1.00000
  Sb3 Sb 0.12500 0.12500 0.62500 1.00000
  Sb4 Sb 0.12500 0.12500 0.12500 1.00000
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