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Fe4Sb3

Alexandria ALEX

Alex-ID: agm005487551 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe4Sb3
Alex-ID
agm005487551
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.00
ų
Cell a
12.1259
Å
Cell b
12.1259
Å
Cell c
12.1259
Å
α angle
164.77
°
β angle
164.77
°
γ angle
21.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Sb3
Fe
4.00 · 57.1%
Sb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1582
eV/atom
Formation energy
0.1396
eV/atom
Corrected total energy
-45.2409
eV
Raw total energy
-45.2409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.9936
Total magnetisation
9.2570
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

FeSb2 Fe

Computed at

2023-03-19 09:36:47.756982

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: agm005487551).

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 agm005487551
data_agm005487551
_cell_length_a     12.12586
_cell_length_b     12.12586
_cell_length_c     12.12586
_cell_angle_alpha  164.77114
_cell_angle_beta   164.77114
_cell_angle_gamma  21.60122
_cell_volume       123.00019
_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 0.88634 0.88634 0.00000 1.00000
  Fe2 Fe 0.11366 0.11366 0.00000 1.00000
  Fe3 Fe 0.56442 0.56442 0.00000 1.00000
  Fe4 Fe 0.43558 0.43558 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.68124 0.68124 0.00000 1.00000
  Sb3 Sb 0.31876 0.31876 0.00000 1.00000
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