Navigation

HEAS Data Platform · Materials Science Database

Cd(FeSb3)4

Alexandria ALEX

Alex-ID: agm006010865 · Space group: Im-3 (#204)

Basic Information

Formula
Cd(FeSb3)4
Alex-ID
agm006010865
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
392.66
ų
Cell a
7.9900
Å
Cell b
7.9900
Å
Cell c
7.9900
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(FeSb3)4
Cd
1.00 · 5.9%
Fe
4.00 · 23.5%
Sb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-84.2463
eV
Raw total energy
-84.2463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
14.9091
Total magnetisation
3.9162
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

FeSb3 FeSb2 CdSb

Computed at

2023-08-07 15:57:03.020794

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: agm006010865).

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 agm006010865
data_agm006010865
_cell_length_a     7.99001
_cell_length_b     7.99000
_cell_length_c     7.99000
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47129
_cell_angle_gamma  109.47128
_cell_volume       392.66102
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  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
  Sb1 Sb 0.84017 0.33222 0.17239 1.00000
  Sb2 Sb 0.33221 0.49205 0.15983 1.00000
  Sb3 Sb 0.82761 0.15983 0.66778 1.00000
  Sb4 Sb 0.33222 0.17239 0.84017 1.00000
  Sb5 Sb 0.17239 0.84017 0.33222 1.00000
  Sb6 Sb 0.66779 0.50795 0.84017 1.00000
  Sb7 Sb 0.49205 0.15983 0.33221 1.00000
  Sb8 Sb 0.50795 0.84017 0.66779 1.00000
  Sb9 Sb 0.66778 0.82761 0.15983 1.00000
  Sb10 Sb 0.84017 0.66778 0.50795 1.00000
  Sb11 Sb 0.15983 0.33222 0.49205 1.00000
  Sb12 Sb 0.15983 0.66779 0.82762 1.00000
Get direct link