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Fe2Sb

Alexandria ALEX

Alex-ID: agm005462790 · Space group: I4/mcm (#140)

Basic Information

Formula
Fe2Sb
Alex-ID
agm005462790
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
97.64
ų
Cell a
5.3790
Å
Cell b
5.3790
Å
Cell c
5.3790
Å
α angle
126.33
°
β angle
126.33
°
γ angle
79.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Sb
Fe
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3235
eV/atom
Formation energy
0.3089
eV/atom
Corrected total energy
-40.2419
eV
Raw total energy
-40.2419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
6.2980
Total magnetisation
8.6086
μB

Additional Information

Prototype ID

AB2_2527_spg140

Decomposition

FeSb2 Fe

Computed at

2023-03-20 18:23:09.275519

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: agm005462790).

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 agm005462790
data_agm005462790
_cell_length_a     5.37904
_cell_length_b     5.37904
_cell_length_c     5.37904
_cell_angle_alpha  126.33244
_cell_angle_beta   126.33244
_cell_angle_gamma  79.34244
_cell_volume       97.64226
_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 0.20235 0.70235 0.90470 1.00000
  Fe2 Fe 0.79765 0.29765 0.09530 1.00000
  Fe3 Fe 0.70235 0.79765 0.50000 1.00000
  Fe4 Fe 0.29765 0.20235 0.50000 1.00000
  Sb1 Sb 0.75000 0.75000 0.00000 1.00000
  Sb2 Sb 0.25000 0.25000 0.00000 1.00000
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