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Ce4SnBiTe2

Alexandria ALEX

Alex-ID: agm033371699 · Space group: I-4m2 (#119)

Basic Information

Formula
Ce4SnBiTe2
Alex-ID
agm033371699
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
262.59
ų
Cell a
7.8464
Å
Cell b
7.8464
Å
Cell c
7.8464
Å
α angle
131.86
°
β angle
131.86
°
γ angle
70.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SnBiTe2
Ce
4.00 · 50.0%
Sn
1.00 · 12.5%
Bi
1.00 · 12.5%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.0367
eV/atom
Corrected total energy
-46.1961
eV
Raw total energy
-46.1961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1823
Total magnetisation
4.0152
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Ce2Sn3 Ce3Bi2Te Ce4SnTe3 Ce5Sn4

Computed at

2025-01-25 05:57:37

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: agm033371699).

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 agm033371699
data_agm033371699
_cell_length_a     7.84638
_cell_length_b     7.84638
_cell_length_c     7.84638
_cell_angle_alpha  131.85753
_cell_angle_beta   131.85753
_cell_angle_gamma  70.45413
_cell_volume       262.58561
_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 0.75165 0.75165 0.00000 1.00000
  Ce2 Ce 0.24835 0.24835 0.00000 1.00000
  Ce3 Ce 0.49907 0.99907 0.50000 1.00000
  Ce4 Ce 0.00093 0.50093 0.50000 1.00000
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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