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FeSb2As

Alexandria ALEX

Alex-ID: agm002829462 · Space group: I-42d (#122)

Basic Information

Formula
FeSb2As
Alex-ID
agm002829462
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
213.66
ų
Cell a
6.0113
Å
Cell b
6.0113
Å
Cell c
7.2821
Å
α angle
65.62
°
β angle
65.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSb2As
Sb
4.00 · 50.0%
As
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4782
eV/atom
Formation energy
0.3655
eV/atom
Corrected total energy
-39.7897
eV
Raw total energy
-39.7897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.0134
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

FeSb3 FeAs2 Sb

Computed at

2016-03-19 03:20:55

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: agm002829462).

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 agm002829462
data_agm002829462
_cell_length_a     6.01133
_cell_length_b     6.01133
_cell_length_c     7.28206
_cell_angle_alpha  65.62231
_cell_angle_beta   65.62231
_cell_angle_gamma  90.00000
_cell_volume       213.66288
_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 0.57868 0.12500 0.25000 1.00000
  Sb2 Sb 0.17132 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.42132 0.75000 1.00000
  Sb4 Sb 0.87500 0.82868 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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