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Ce6SnBi2Te3

Alexandria ALEX

Alex-ID: agm045451734 · Space group: C2/m (#12)

Basic Information

Formula
Ce6SnBi2Te3
Alex-ID
agm045451734
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.64
ų
Cell a
7.9071
Å
Cell b
7.9071
Å
Cell c
7.7863
Å
α angle
80.26
°
β angle
99.74
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SnBi2Te3
Ce
6.00 · 50.0%
Sn
1.00 · 8.3%
Bi
2.00 · 16.7%
Te
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.0476
eV/atom
Corrected total energy
-69.3638
eV
Raw total energy
-69.3638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
42.7270
Total magnetisation
6.2195
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce2Sn3 Ce3Bi2Te Ce4SnTe3 Ce5Sn4

Computed at

2025-01-19 09:37:24

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: agm045451734).

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 agm045451734
data_agm045451734
_cell_length_a     7.90706
_cell_length_b     7.90706
_cell_length_c     7.78625
_cell_angle_alpha  80.25581
_cell_angle_beta   99.74419
_cell_angle_gamma  59.98641
_cell_volume       396.63569
_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 0.41178 0.91695 0.74977 1.00000
  Ce2 Ce 0.24443 0.75557 0.24836 1.00000
  Ce3 Ce 0.58822 0.08305 0.25023 1.00000
  Ce4 Ce 0.08305 0.58822 0.74977 1.00000
  Ce5 Ce 0.75557 0.24443 0.75164 1.00000
  Ce6 Ce 0.91695 0.41178 0.25023 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.33379 0.33379 0.50000 1.00000
  Bi2 Bi 0.66621 0.66621 0.50000 1.00000
  Te1 Te 0.16878 0.16878 0.00000 1.00000
  Te2 Te 0.83122 0.83122 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
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