Navigation

HEAS Data Platform · Materials Science Database

Fe4Sb

Alexandria ALEX

Alex-ID: agm005528073 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Fe4Sb
Alex-ID
agm005528073
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
283.95
ų
Cell a
7.1717
Å
Cell b
7.1717
Å
Cell c
7.1717
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Sb
Sb
4.00 · 20.0%
Fe
16.00 · 80.0%

Energy & Stability

Energy above hull
0.3934
eV/atom
Formation energy
0.3847
eV/atom
Corrected total energy
-144.1990
eV
Raw total energy
-144.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5950
Total magnetisation
19.4700
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

FeSb2 Fe

Computed at

2023-08-20 20:32:53

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: agm005528073).

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 agm005528073
data_agm005528073
_cell_length_a     7.17167
_cell_length_b     7.17167
_cell_length_c     7.17167
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       283.94861
_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
  Sb1 Sb 0.43228 0.43228 0.43228 1.00000
  Sb2 Sb 0.56772 0.00000 0.00000 1.00000
  Sb3 Sb 1.00000 0.56772 1.00000 1.00000
  Sb4 Sb 1.00000 1.00000 0.56772 1.00000
  Fe1 Fe 0.79868 0.79868 0.79868 1.00000
  Fe2 Fe 0.20132 0.00000 0.00000 1.00000
  Fe3 Fe 1.00000 0.20132 1.00000 1.00000
  Fe4 Fe 1.00000 1.00000 0.20132 1.00000
  Fe5 Fe 0.65617 0.65617 1.00000 1.00000
  Fe6 Fe 0.34383 0.34383 0.00000 1.00000
  Fe7 Fe 0.65617 1.00000 0.65617 1.00000
  Fe8 Fe 0.34383 0.00000 0.34383 1.00000
  Fe9 Fe 1.00000 0.65617 0.65617 1.00000
  Fe10 Fe 0.00000 0.34383 0.34383 1.00000
  Fe11 Fe 0.24999 0.74999 0.50000 1.00000
  Fe12 Fe 0.75001 0.25001 0.50000 1.00000
  Fe13 Fe 0.74999 0.50000 0.24999 1.00000
  Fe14 Fe 0.25001 0.50000 0.75001 1.00000
  Fe15 Fe 0.50000 0.24999 0.74999 1.00000
  Fe16 Fe 0.50000 0.75001 0.25001 1.00000
Get direct link