Navigation

HEAS Data Platform · Materials Science Database

InFeSb6

Alexandria ALEX

Alex-ID: agm005803836 · Space group: C2/m (#12)

Basic Information

Formula
InFeSb6
Alex-ID
agm005803836
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.40
ų
Cell a
8.4637
Å
Cell b
8.4637
Å
Cell c
8.2957
Å
α angle
108.32
°
β angle
108.61
°
γ angle
112.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFeSb6
In
2.00 · 12.5%
Fe
2.00 · 12.5%
Sb
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
0.0534
eV/atom
Corrected total energy
-71.0797
eV
Raw total energy
-71.0797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.1388
Total magnetisation
0.5035
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

FeSb3 Sb InSb

Computed at

2023-07-24 19:45:05.405375

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: agm005803836).

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 agm005803836
data_agm005803836
_cell_length_a     8.46371
_cell_length_b     8.46371
_cell_length_c     8.29570
_cell_angle_alpha  108.31998
_cell_angle_beta   108.60901
_cell_angle_gamma  112.28057
_cell_volume       452.40227
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.16085 0.68622 0.84706 1.00000
  Sb2 Sb 0.83915 0.31378 0.15294 1.00000
  Sb3 Sb 0.86545 0.62361 0.48906 1.00000
  Sb4 Sb 0.13455 0.37639 0.51094 1.00000
  Sb5 Sb 0.80549 0.18093 0.67713 1.00000
  Sb6 Sb 0.19451 0.81907 0.32287 1.00000
  Sb7 Sb 0.49620 0.87165 0.67713 1.00000
  Sb8 Sb 0.50380 0.12835 0.32287 1.00000
  Sb9 Sb 0.62870 0.80565 0.12028 1.00000
  Sb10 Sb 0.37130 0.19435 0.87972 1.00000
  Sb11 Sb 0.68537 0.50842 0.87972 1.00000
  Sb12 Sb 0.31463 0.49158 0.12028 1.00000
Get direct link