Navigation

HEAS Data Platform · Materials Science Database

Y3GeS2

Alexandria ALEX

Alex-ID: agm005450141 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3GeS2
Alex-ID
agm005450141
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
137.49
ų
Cell a
4.0310
Å
Cell b
4.0310
Å
Cell c
9.7705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3GeS2
Y
3.00 · 50.0%
Ge
1.00 · 16.7%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-1.8665
eV/atom
Corrected total energy
-43.4604
eV
Raw total energy
-42.1335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_45_spg187

Decomposition

Y3GeS2

Computed at

2023-03-22 00:07:36.018980

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: agm005450141).

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 agm005450141
data_agm005450141
_cell_length_a     4.03096
_cell_length_b     4.03096
_cell_length_c     9.77052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       137.48776
_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 0.33333 0.66667 0.16574 1.00000
  Y2 Y 0.66667 0.33333 0.83426 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33333 0.66667 0.65929 1.00000
  S2 S 0.66667 0.33333 0.34071 1.00000
Get direct link