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Sc6GeSe3S2

Alexandria ALEX

Alex-ID: agm035459772 · Space group: C2/m (#12)

Basic Information

Formula
Sc6GeSe3S2
Alex-ID
agm035459772
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.13
ų
Cell a
8.5771
Å
Cell b
8.5771
Å
Cell c
7.6860
Å
α angle
76.30
°
β angle
103.70
°
γ angle
154.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6GeSe3S2
Sc
6.00 · 50.0%
Ge
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-1.7055
eV/atom
Corrected total energy
-81.7999
eV
Raw total energy
-80.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
4.9065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Sc2SeS Sc4GeS3 Sc3GeSe2

Computed at

2025-02-28 20:20:06

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: agm035459772).

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 agm035459772
data_agm035459772
_cell_length_a     8.57710
_cell_length_b     8.57710
_cell_length_c     7.68601
_cell_angle_alpha  76.29927
_cell_angle_beta   103.70073
_cell_angle_gamma  154.38533
_cell_volume       237.12591
_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
  Sc1 Sc 0.33603 0.66397 0.39944 1.00000
  Sc2 Sc 0.67351 0.32649 0.06850 1.00000
  Sc3 Sc 0.66397 0.33603 0.60056 1.00000
  Sc4 Sc 0.00449 0.99551 0.74377 1.00000
  Sc5 Sc 0.99551 0.00449 0.25623 1.00000
  Sc6 Sc 0.32649 0.67351 0.93150 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83312 0.16688 0.66794 1.00000
  Se3 Se 0.16688 0.83312 0.33206 1.00000
  S1 S 0.83311 0.16689 0.16537 1.00000
  S2 S 0.16689 0.83311 0.83463 1.00000
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