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Ce6GeAs2S3

Alexandria ALEX

Alex-ID: agm004595005 · Space group: C2/m (#12)

Basic Information

Formula
Ce6GeAs2S3
Alex-ID
agm004595005
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.78
ų
Cell a
4.1407
Å
Cell b
8.2373
Å
Cell c
9.2188
Å
α angle
102.48
°
β angle
102.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6GeAs2S3
Ce
6.00 · 50.0%
Ge
1.00 · 8.3%
As
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.7796
eV/atom
Corrected total energy
-83.2569
eV
Raw total energy
-81.2665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
29.6184
Total magnetisation
4.1481
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce4GeS3 CeAs

Computed at

2022-06-29 23:12:41.719572

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: agm004595005).

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 agm004595005
data_agm004595005
_cell_length_a     4.14073
_cell_length_b     8.23729
_cell_length_c     9.21884
_cell_angle_alpha  102.48152
_cell_angle_beta   102.97818
_cell_angle_gamma  90.00000
_cell_volume       298.77683
_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 0.33133 0.92151 0.66266 1.00000
  Ce2 Ce 0.66472 0.58777 0.32944 1.00000
  Ce3 Ce 0.66867 0.07849 0.33734 1.00000
  Ce4 Ce 0.99818 0.25534 0.99636 1.00000
  Ce5 Ce 0.00182 0.74466 0.00364 1.00000
  Ce6 Ce 0.33528 0.41223 0.67056 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  As1 As 0.83318 0.66665 0.66637 1.00000
  As2 As 0.16682 0.33335 0.33363 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83334 0.16708 0.66667 1.00000
  S3 S 0.16666 0.83292 0.33333 1.00000
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