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Ce8Sn6Ge

Alexandria ALEX

Alex-ID: agm072983206 · Space group: R-3 (#148)

Basic Information

Formula
Ce8Sn6Ge
Alex-ID
agm072983206
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
481.61
ų
Cell a
8.2722
Å
Cell b
8.2722
Å
Cell c
8.2722
Å
α angle
69.77
°
β angle
69.77
°
γ angle
69.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Sn6Ge
Ce
8.00 · 53.3%
Sn
6.00 · 40.0%
Ge
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1753
eV/atom
Formation energy
-0.4670
eV/atom
Corrected total energy
-83.1107
eV
Raw total energy
-83.1106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
45.7667
Total magnetisation
4.5603
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Ce5Sn3Ge Ce2Sn3 Ce5Sn4

Computed at

2024-10-06 09:18:00.680512

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: agm072983206).

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 agm072983206
data_agm072983206
_cell_length_a     8.27219
_cell_length_b     8.27219
_cell_length_c     8.27219
_cell_angle_alpha  69.76503
_cell_angle_beta   69.76503
_cell_angle_gamma  69.76503
_cell_volume       481.60652
_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 0.66430 0.66430 0.66430 1.00000
  Ce2 Ce 0.33570 0.33570 0.33570 1.00000
  Ce3 Ce 0.17043 0.65674 0.90334 1.00000
  Ce4 Ce 0.65674 0.90334 0.17043 1.00000
  Ce5 Ce 0.90334 0.17043 0.65674 1.00000
  Ce6 Ce 0.82957 0.34326 0.09666 1.00000
  Ce7 Ce 0.34326 0.09666 0.82957 1.00000
  Ce8 Ce 0.09666 0.82957 0.34326 1.00000
  Sn1 Sn 0.93004 0.53618 0.30864 1.00000
  Sn2 Sn 0.53618 0.30864 0.93004 1.00000
  Sn3 Sn 0.30864 0.93004 0.53618 1.00000
  Sn4 Sn 0.06996 0.46382 0.69136 1.00000
  Sn5 Sn 0.46382 0.69136 0.06996 1.00000
  Sn6 Sn 0.69136 0.06996 0.46382 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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