Navigation

HEAS Data Platform · Materials Science Database

Ce6SnBi2

Alexandria ALEX

Alex-ID: agm005607076 · Space group: P6/mmm (#191)

Basic Information

Formula
Ce6SnBi2
Alex-ID
agm005607076
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
239.59
ų
Cell a
3.3100
Å
Cell b
9.1424
Å
Cell c
9.1424
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6SnBi2
Ce
6.00 · 66.7%
Sn
1.00 · 11.1%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2677
eV/atom
Formation energy
-0.2704
eV/atom
Corrected total energy
-49.8014
eV
Raw total energy
-49.8014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3526
Total magnetisation
4.7843
μB

Additional Information

Prototype ID

AB2C6_300_spg189

Decomposition

Ce4Bi3 Ce9Sn2Bi Ce3Sn

Computed at

2023-07-09 14:47:13.117803

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: agm005607076).

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 agm005607076
data_agm005607076
_cell_length_a     3.30996
_cell_length_b     9.14238
_cell_length_c     9.14237
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.59155
_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 0.50000 0.32296 0.32296 1.00000
  Ce2 Ce 0.50000 0.67704 0.67704 1.00000
  Ce3 Ce 0.50000 1.00000 0.67704 1.00000
  Ce4 Ce 0.50000 0.67704 0.00000 1.00000
  Ce5 Ce 0.50000 0.32296 1.00000 1.00000
  Ce6 Ce 0.50000 0.00000 0.32296 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.33333 0.66667 1.00000
  Bi2 Bi 0.00000 0.66667 0.33333 1.00000
Get direct link