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Y6GeC2S3

Alexandria ALEX

Alex-ID: agm004594331 · Space group: C2/m (#12)

Basic Information

Formula
Y6GeC2S3
Alex-ID
agm004594331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.21
ų
Cell a
3.7967
Å
Cell b
7.9161
Å
Cell c
8.7181
Å
α angle
103.60
°
β angle
102.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6GeC2S3
Y
6.00 · 50.0%
Ge
1.00 · 8.3%
C
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-1.4737
eV/atom
Corrected total energy
-91.9108
eV
Raw total energy
-89.9204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
0.7030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y4Ge3 Y2CS Y3CS2 C

Computed at

2022-06-26 18:09:39.074636

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: agm004594331).

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 agm004594331
data_agm004594331
_cell_length_a     3.79674
_cell_length_b     7.91611
_cell_length_c     8.71806
_cell_angle_alpha  103.59753
_cell_angle_beta   102.57699
_cell_angle_gamma  90.00000
_cell_volume       248.20730
_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
  Y1 Y 0.32927 0.88094 0.65854 1.00000
  Y2 Y 0.67702 0.56351 0.35404 1.00000
  Y3 Y 0.67073 0.11906 0.34146 1.00000
  Y4 Y 0.01474 0.26344 0.02948 1.00000
  Y5 Y 0.98526 0.73656 0.97052 1.00000
  Y6 Y 0.32298 0.43649 0.64596 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  C1 C 0.82916 0.65872 0.65831 1.00000
  C2 C 0.17084 0.34128 0.34169 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83567 0.16916 0.67134 1.00000
  S3 S 0.16433 0.83084 0.32866 1.00000
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