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CeSb5

Alexandria ALEX

Alex-ID: agm092142467 · Space group: P6/mmm (#191)

Basic Information

Formula
CeSb5
Alex-ID
agm092142467
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
167.13
ų
Cell a
5.5290
Å
Cell b
5.5290
Å
Cell c
6.3130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSb5
Ce
1.00 · 16.7%
Sb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2084
eV/atom
Formation energy
-0.1849
eV/atom
Corrected total energy
-27.6551
eV
Raw total energy
-27.6551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8741
Total magnetisation
0.7058
μB

Additional Information

Prototype ID

AB5_1590_spg8

Decomposition

CeSb2 Sb

Computed at

2025-04-03 20:06:48

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: agm092142467).

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 agm092142467
data_agm092142467
_cell_length_a     5.52895
_cell_length_b     5.52895
_cell_length_c     6.31298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.12875
_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 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33333 0.66667 0.24988 1.00000
  Sb2 Sb 0.66667 0.33333 0.75012 1.00000
  Sb3 Sb 0.66667 0.33333 0.24988 1.00000
  Sb4 Sb 0.33333 0.66667 0.75012 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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