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HEAS Data Platform · Materials Science Database

Ce5Sb4I

Alexandria ALEX

Alex-ID: agm006104656 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce5Sb4I
Alex-ID
agm006104656
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
322.77
ų
Cell a
4.5030
Å
Cell b
4.5030
Å
Cell c
16.2330
Å
α angle
97.97
°
β angle
97.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Sb4I
Ce
5.00 · 50.0%
Sb
4.00 · 40.0%
I
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-1.0009
eV/atom
Corrected total energy
-57.7183
eV
Raw total energy
-57.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
35.1280
Total magnetisation
1.3734
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Ce2SbI2 Ce4Sb3 CeSb

Computed at

2023-10-19 14:40:45

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: agm006104656).

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 agm006104656
data_agm006104656
_cell_length_a     4.50304
_cell_length_b     4.50304
_cell_length_c     16.23295
_cell_angle_alpha  97.97266
_cell_angle_beta   97.97266
_cell_angle_gamma  90.00000
_cell_volume       322.76657
_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
  Ce1 Ce 0.10185 0.10185 0.20371 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.89815 0.89815 0.79629 1.00000
  Ce4 Ce 0.30018 0.30018 0.60035 1.00000
  Ce5 Ce 0.69982 0.69982 0.39965 1.00000
  Sb1 Sb 0.40061 0.40061 0.80123 1.00000
  Sb2 Sb 0.79952 0.79952 0.59903 1.00000
  Sb3 Sb 0.20048 0.20048 0.40097 1.00000
  Sb4 Sb 0.59939 0.59939 0.19877 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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