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Ce8SnBi5

Alexandria ALEX

Alex-ID: agm006102479 · Space group: I-4 (#82)

Basic Information

Formula
Ce8SnBi5
Alex-ID
agm006102479
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
450.86
ų
Cell a
8.3667
Å
Cell b
8.3667
Å
Cell c
8.3667
Å
α angle
109.48
°
β angle
109.46
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8SnBi5
Ce
8.00 · 57.1%
Sn
1.00 · 7.1%
Bi
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.6648
eV/atom
Corrected total energy
-80.1862
eV
Raw total energy
-80.1862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
55.0590
Total magnetisation
12.9216
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ce3Sn CeBi

Computed at

2023-08-11 08:28:08.895601

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: agm006102479).

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 agm006102479
data_agm006102479
_cell_length_a     8.36669
_cell_length_b     8.36669
_cell_length_c     8.36669
_cell_angle_alpha  109.47788
_cell_angle_beta   109.45790
_cell_angle_gamma  109.47788
_cell_volume       450.85748
_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 0.12593 0.74573 0.02040 1.00000
  Ce2 Ce 0.97960 0.10553 0.72533 1.00000
  Ce3 Ce 0.77947 0.25264 0.37988 1.00000
  Ce4 Ce 0.62012 0.39959 0.87276 1.00000
  Ce5 Ce 0.47317 0.60041 0.22053 1.00000
  Ce6 Ce 0.61981 0.89447 0.87407 1.00000
  Ce7 Ce 0.27467 0.25427 0.38019 1.00000
  Ce8 Ce 0.12724 0.74736 0.52683 1.00000
  Sn1 Sn 0.25000 0.50000 0.75000 1.00000
  Bi1 Bi 0.99685 0.37293 0.12269 1.00000
  Bi2 Bi 0.87731 0.87416 0.25025 1.00000
  Bi3 Bi 0.74975 0.62707 0.62392 1.00000
  Bi4 Bi 0.50000 0.00000 0.50000 1.00000
  Bi5 Bi 0.37608 0.12584 0.00315 1.00000
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