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Ce(Sn3Te4)2

Alexandria ALEX

Alex-ID: agm072889415 · Space group: R-3 (#148)

Basic Information

Formula
Ce(Sn3Te4)2
Alex-ID
agm072889415
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
566.31
ų
Cell a
8.5171
Å
Cell b
8.5171
Å
Cell c
8.5171
Å
α angle
75.34
°
β angle
75.34
°
γ angle
75.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Sn3Te4)2
Ce
1.00 · 6.7%
Sn
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.3864
eV/atom
Corrected total energy
-60.8810
eV
Raw total energy
-60.8810
eV

Electronic Structure

Indirect band gap
0.2511
eV
Direct band gap
0.2511
eV
DOS at Fermi level
3.5528
Total magnetisation
0.0770
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

SnTe CeTe2

Computed at

2024-10-07 09:50:00.643674

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: agm072889415).

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 agm072889415
data_agm072889415
_cell_length_a     8.51708
_cell_length_b     8.51708
_cell_length_c     8.51708
_cell_angle_alpha  75.33540
_cell_angle_beta   75.33540
_cell_angle_gamma  75.33540
_cell_volume       566.31493
_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 0.00000 1.00000
  Sn1 Sn 0.62126 0.37324 0.87618 1.00000
  Sn2 Sn 0.37324 0.87618 0.62126 1.00000
  Sn3 Sn 0.87618 0.62126 0.37324 1.00000
  Sn4 Sn 0.37874 0.62676 0.12382 1.00000
  Sn5 Sn 0.62676 0.12382 0.37874 1.00000
  Sn6 Sn 0.12382 0.37874 0.62676 1.00000
  Te1 Te 0.70374 0.70374 0.70374 1.00000
  Te2 Te 0.29626 0.29626 0.29626 1.00000
  Te3 Te 0.66676 0.88098 0.16441 1.00000
  Te4 Te 0.88098 0.16441 0.66676 1.00000
  Te5 Te 0.16441 0.66676 0.88098 1.00000
  Te6 Te 0.33324 0.11902 0.83559 1.00000
  Te7 Te 0.11902 0.83559 0.33324 1.00000
  Te8 Te 0.83559 0.33324 0.11902 1.00000
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