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Ce12Ge4S

Alexandria ALEX

Alex-ID: agm099409352 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce12Ge4S
Alex-ID
agm099409352
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
423.13
ų
Cell a
9.1799
Å
Cell b
9.1799
Å
Cell c
5.0211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce12Ge4S
Ce
12.00 · 70.6%
Ge
4.00 · 23.5%
S
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.5210
eV/atom
Corrected total energy
-102.6599
eV
Raw total energy
-101.9964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.4382
Total magnetisation
9.0167
μB

Additional Information

Prototype ID

AB4C12_503_spg1

Decomposition

Ce2Ge Ce CeS

Computed at

2025-04-21 12:25:04

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: agm099409352).

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 agm099409352
data_agm099409352
_cell_length_a     9.17990
_cell_length_b     9.17990
_cell_length_c     5.02106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.12783
_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 0.21178 0.50000 1.00000
  Ce2 Ce 0.00000 0.24625 0.50000 1.00000
  Ce3 Ce 0.50000 0.78822 0.50000 1.00000
  Ce4 Ce 0.00000 0.75375 0.50000 1.00000
  Ce5 Ce 0.21178 0.50000 0.50000 1.00000
  Ce6 Ce 0.78822 0.50000 0.50000 1.00000
  Ce7 Ce 0.24625 0.00000 0.50000 1.00000
  Ce8 Ce 0.75375 0.00000 0.50000 1.00000
  Ce9 Ce 0.50000 0.50000 0.00000 1.00000
  Ce10 Ce 0.00000 0.50000 0.00000 1.00000
  Ce11 Ce 0.50000 0.00000 0.00000 1.00000
  Ce12 Ce 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.24762 0.24762 0.00000 1.00000
  Ge2 Ge 0.75238 0.24762 0.00000 1.00000
  Ge3 Ge 0.24762 0.75238 0.00000 1.00000
  Ge4 Ge 0.75238 0.75238 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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