Navigation

HEAS Data Platform · Materials Science Database

Ce3Sn2Te3

Alexandria ALEX

Alex-ID: agm009851151 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ce3Sn2Te3
Alex-ID
agm009851151
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
476.16
ų
Cell a
9.4531
Å
Cell b
9.4531
Å
Cell c
6.1528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sn2Te3
Ce
6.00 · 37.5%
Sn
4.00 · 25.0%
Te
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-1.0053
eV/atom
Corrected total energy
-86.5489
eV
Raw total energy
-86.5489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5299
Total magnetisation
1.2309
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Ce2Sn5 Ce3Te4 CeSn3

Computed at

2024-04-06 15:00:03

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: agm009851151).

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 agm009851151
data_agm009851151
_cell_length_a     9.45314
_cell_length_b     9.45314
_cell_length_c     6.15276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       476.15952
_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 0.62404 0.75000 1.00000
  Ce2 Ce 0.62404 0.00000 0.75000 1.00000
  Ce3 Ce 0.37596 0.37596 0.75000 1.00000
  Ce4 Ce 0.00000 0.37596 0.25000 1.00000
  Ce5 Ce 0.37596 0.00000 0.25000 1.00000
  Ce6 Ce 0.62404 0.62404 0.25000 1.00000
  Sn1 Sn 0.33333 0.66667 0.00000 1.00000
  Sn2 Sn 0.66667 0.33333 0.50000 1.00000
  Sn3 Sn 0.66667 0.33333 0.00000 1.00000
  Sn4 Sn 0.33333 0.66667 0.50000 1.00000
  Te1 Te 0.00000 0.27527 0.75000 1.00000
  Te2 Te 0.27527 0.00000 0.75000 1.00000
  Te3 Te 0.72473 0.72473 0.75000 1.00000
  Te4 Te 0.00000 0.72473 0.25000 1.00000
  Te5 Te 0.72473 0.00000 0.25000 1.00000
  Te6 Te 0.27527 0.27527 0.25000 1.00000
Get direct link