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Ce8Sn6Se

Alexandria ALEX

Alex-ID: agm072995863 · Space group: R-3 (#148)

Basic Information

Formula
Ce8Sn6Se
Alex-ID
agm072995863
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
481.58
ų
Cell a
8.2827
Å
Cell b
8.2827
Å
Cell c
8.2827
Å
α angle
69.52
°
β angle
69.52
°
γ angle
69.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Sn6Se
Ce
8.00 · 53.3%
Sn
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.6153
eV/atom
Corrected total energy
-84.2076
eV
Raw total energy
-84.2076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.7003
Total magnetisation
6.0980
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ce2Sn3 Ce5Sn4 CeSe

Computed at

2024-10-07 08:44:20.895114

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: agm072995863).

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 agm072995863
data_agm072995863
_cell_length_a     8.28265
_cell_length_b     8.28265
_cell_length_c     8.28265
_cell_angle_alpha  69.51666
_cell_angle_beta   69.51666
_cell_angle_gamma  69.51666
_cell_volume       481.58493
_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 0.66507 0.66507 0.66507 1.00000
  Ce2 Ce 0.33493 0.33493 0.33493 1.00000
  Ce3 Ce 0.17372 0.65352 0.90485 1.00000
  Ce4 Ce 0.65352 0.90485 0.17372 1.00000
  Ce5 Ce 0.90485 0.17372 0.65352 1.00000
  Ce6 Ce 0.82628 0.34648 0.09515 1.00000
  Ce7 Ce 0.34648 0.09515 0.82628 1.00000
  Ce8 Ce 0.09515 0.82628 0.34648 1.00000
  Sn1 Sn 0.92703 0.53463 0.30899 1.00000
  Sn2 Sn 0.53463 0.30899 0.92703 1.00000
  Sn3 Sn 0.30899 0.92703 0.53463 1.00000
  Sn4 Sn 0.07297 0.46537 0.69101 1.00000
  Sn5 Sn 0.46537 0.69101 0.07297 1.00000
  Sn6 Sn 0.69101 0.07297 0.46537 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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