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Ce3Sb2Te3

Alexandria ALEX

Alex-ID: agm008908620 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ce3Sb2Te3
Alex-ID
agm008908620
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
482.41
ų
Cell a
9.5302
Å
Cell b
9.5302
Å
Cell c
6.1331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sb2Te3
Ce
6.00 · 37.5%
Sb
4.00 · 25.0%
Te
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-1.1601
eV/atom
Corrected total energy
-89.5046
eV
Raw total energy
-89.5046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.4940
Total magnetisation
3.8773
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Ce3Sb2Te Ce3Te4 CeSbTe

Computed at

2024-04-10 14:51:23.233319

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: agm008908620).

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 agm008908620
data_agm008908620
_cell_length_a     9.53023
_cell_length_b     9.53023
_cell_length_c     6.13312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       482.41338
_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 0.62341 0.75000 1.00000
  Ce2 Ce 0.62341 0.00000 0.75000 1.00000
  Ce3 Ce 0.37659 0.37659 0.75000 1.00000
  Ce4 Ce 0.00000 0.37659 0.25000 1.00000
  Ce5 Ce 0.37659 0.00000 0.25000 1.00000
  Ce6 Ce 0.62341 0.62341 0.25000 1.00000
  Sb1 Sb 0.33333 0.66667 0.00000 1.00000
  Sb2 Sb 0.66667 0.33333 0.50000 1.00000
  Sb3 Sb 0.66667 0.33333 0.00000 1.00000
  Sb4 Sb 0.33333 0.66667 0.50000 1.00000
  Te1 Te 0.00000 0.26876 0.75000 1.00000
  Te2 Te 0.26876 0.00000 0.75000 1.00000
  Te3 Te 0.73124 0.73124 0.75000 1.00000
  Te4 Te 0.00000 0.73124 0.25000 1.00000
  Te5 Te 0.73124 0.00000 0.25000 1.00000
  Te6 Te 0.26876 0.26876 0.25000 1.00000
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