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Ce10(SnGe)3

Alexandria ALEX

Alex-ID: agm008402803 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce10(SnGe)3
Alex-ID
agm008402803
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
451.64
ų
Cell a
9.0787
Å
Cell b
9.0787
Å
Cell c
6.3272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce10(SnGe)3
Ce
10.00 · 62.5%
Sn
3.00 · 18.8%
Ge
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.5363
eV/atom
Corrected total energy
-93.7804
eV
Raw total energy
-93.7804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
52.3099
Total magnetisation
8.1477
μB

Additional Information

Prototype ID

A3B3C10_27_spg189

Decomposition

Ce5Sn3Ge Ce3Sn Ce2Ge

Computed at

2024-05-09 17:39:38.694228

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: agm008402803).

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 agm008402803
data_agm008402803
_cell_length_a     9.07867
_cell_length_b     9.07867
_cell_length_c     6.32723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       451.63606
_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 0.66667 0.33333 0.21398 1.00000
  Ce2 Ce 0.33333 0.66667 0.21398 1.00000
  Ce3 Ce 0.33333 0.66667 0.78602 1.00000
  Ce4 Ce 0.66667 0.33333 0.78602 1.00000
  Ce5 Ce 0.00000 0.25282 0.00000 1.00000
  Ce6 Ce 0.74718 0.74718 0.00000 1.00000
  Ce7 Ce 0.25282 0.00000 0.00000 1.00000
  Ce8 Ce 0.00000 0.74634 0.50000 1.00000
  Ce9 Ce 0.25366 0.25366 0.50000 1.00000
  Ce10 Ce 0.74634 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.39329 0.50000 1.00000
  Sn2 Sn 0.60671 0.60671 0.50000 1.00000
  Sn3 Sn 0.39329 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.62281 0.00000 1.00000
  Ge2 Ge 0.37719 0.37719 0.00000 1.00000
  Ge3 Ge 0.62281 0.00000 0.00000 1.00000
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