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Fe2Sb3

Alexandria ALEX

Alex-ID: agm005508169 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe2Sb3
Alex-ID
agm005508169
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
210.33
ų
Cell a
8.2790
Å
Cell b
7.5406
Å
Cell c
5.7523
Å
α angle
75.71
°
β angle
61.96
°
γ angle
42.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Sb3
Fe
4.00 · 40.0%
Sb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
0.2655
eV/atom
Corrected total energy
-55.9302
eV
Raw total energy
-55.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
9.5115
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

FeSb2 Fe

Computed at

2023-03-20 05:38:09.527032

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: agm005508169).

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 agm005508169
data_agm005508169
_cell_length_a     8.27904
_cell_length_b     7.54058
_cell_length_c     5.75228
_cell_angle_alpha  75.71419
_cell_angle_beta   61.96236
_cell_angle_gamma  42.32345
_cell_volume       210.32506
_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 0.61051 0.17172 0.97921 1.00000
  Fe2 Fe 0.23856 0.97921 0.17172 1.00000
  Fe3 Fe 0.27079 0.01144 0.63949 1.00000
  Fe4 Fe 0.07828 0.63949 0.01144 1.00000
  Sb1 Sb 0.65263 0.78649 0.17060 1.00000
  Sb2 Sb 0.39029 0.17060 0.78649 1.00000
  Sb3 Sb 0.07940 0.85971 0.59737 1.00000
  Sb4 Sb 0.46351 0.59737 0.85971 1.00000
  Sb5 Sb 0.10801 0.39199 0.39199 1.00000
  Sb6 Sb 0.85801 0.14199 0.14199 1.00000
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