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Fe3Sb4

Alexandria ALEX

Alex-ID: agm005487406 · Space group: P6/mmm (#191)

Basic Information

Formula
Fe3Sb4
Alex-ID
agm005487406
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
143.51
ų
Cell a
5.1282
Å
Cell b
5.1282
Å
Cell c
6.3013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Sb4
Fe
3.00 · 42.9%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4569
eV/atom
Formation energy
0.4320
eV/atom
Corrected total energy
-38.8534
eV
Raw total energy
-38.8534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3846
Total magnetisation
7.6208
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

FeSb2 Fe

Computed at

2023-03-17 23:04:02.300492

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: agm005487406).

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 agm005487406
data_agm005487406
_cell_length_a     5.12816
_cell_length_b     5.12816
_cell_length_c     6.30133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       143.51141
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.22618 1.00000
  Sb2 Sb 0.00000 0.00000 0.77382 1.00000
  Sb3 Sb 0.66667 0.33333 0.50000 1.00000
  Sb4 Sb 0.33333 0.66667 0.50000 1.00000
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