Navigation

HEAS Data Platform · Materials Science Database

Ce6GeSe2S3

Alexandria ALEX

Alex-ID: agm041735367 · Space group: C2/m (#12)

Basic Information

Formula
Ce6GeSe2S3
Alex-ID
agm041735367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.59
ų
Cell a
9.2143
Å
Cell b
9.2143
Å
Cell c
8.2308
Å
α angle
77.02
°
β angle
102.98
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6GeSe2S3
Ce
6.00 · 50.0%
Ge
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.9189
eV/atom
Corrected total energy
-82.6110
eV
Raw total energy
-80.6206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
29.8403
Total magnetisation
4.1979
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce4GeS3 Ce4GeSe3 CeS

Computed at

2025-01-22 00:16:50

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: agm041735367).

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 agm041735367
data_agm041735367
_cell_length_a     9.21426
_cell_length_b     9.21426
_cell_length_c     8.23081
_cell_angle_alpha  77.02390
_cell_angle_beta   102.97610
_cell_angle_gamma  154.14137
_cell_volume       296.59174
_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 0.33114 0.66886 0.42578 1.00000
  Ce2 Ce 0.66269 0.33731 0.09179 1.00000
  Ce3 Ce 0.66886 0.33114 0.57422 1.00000
  Ce4 Ce 0.99728 0.00272 0.75544 1.00000
  Ce5 Ce 0.00272 0.99728 0.24456 1.00000
  Ce6 Ce 0.33731 0.66269 0.90821 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.83271 0.16729 0.16607 1.00000
  Se2 Se 0.16729 0.83271 0.83393 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83352 0.16648 0.66709 1.00000
  S3 S 0.16648 0.83352 0.33291 1.00000
Get direct link