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Fe4SnSb12

Alexandria ALEX

Alex-ID: agm006011127 · Space group: Im-3 (#204)

Basic Information

Formula
Fe4SnSb12
Alex-ID
agm006011127
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
391.35
ų
Cell a
7.9811
Å
Cell b
7.9811
Å
Cell c
7.9811
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4SnSb12
Fe
4.00 · 23.5%
Sn
1.00 · 5.9%
Sb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.0084
eV/atom
Corrected total energy
-87.4655
eV
Raw total energy
-87.4655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3145
Total magnetisation
2.1874
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

FeSb3 Sn4Sb3 FeSb2

Computed at

2023-08-07 15:59:17.958993

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: agm006011127).

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 agm006011127
data_agm006011127
_cell_length_a     7.98110
_cell_length_b     7.98109
_cell_length_c     7.98109
_cell_angle_alpha  109.47120
_cell_angle_beta   109.47130
_cell_angle_gamma  109.47130
_cell_volume       391.34944
_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 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83898 0.33198 0.17095 1.00000
  Sb2 Sb 0.33198 0.49300 0.16102 1.00000
  Sb3 Sb 0.82905 0.16102 0.66802 1.00000
  Sb4 Sb 0.33198 0.17095 0.83898 1.00000
  Sb5 Sb 0.17095 0.83898 0.33198 1.00000
  Sb6 Sb 0.66802 0.50700 0.83898 1.00000
  Sb7 Sb 0.49300 0.16102 0.33198 1.00000
  Sb8 Sb 0.50700 0.83898 0.66802 1.00000
  Sb9 Sb 0.66802 0.82905 0.16102 1.00000
  Sb10 Sb 0.83898 0.66802 0.50700 1.00000
  Sb11 Sb 0.16102 0.33198 0.49300 1.00000
  Sb12 Sb 0.16102 0.66802 0.82905 1.00000
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