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Y5GeS4

Alexandria ALEX

Alex-ID: agm006086151 · Space group: I4/m (#87)

Basic Information

Formula
Y5GeS4
Alex-ID
agm006086151
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
222.12
ų
Cell a
5.6102
Å
Cell b
6.8891
Å
Cell c
6.8891
Å
α angle
80.46
°
β angle
65.97
°
γ angle
65.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5GeS4
Y
5.00 · 50.0%
Ge
1.00 · 10.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-2.0924
eV/atom
Corrected total energy
-74.3660
eV
Raw total energy
-71.7122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Y4GeS3 YS

Computed at

2023-10-18 04:53:00

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: agm006086151).

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 agm006086151
data_agm006086151
_cell_length_a     5.61021
_cell_length_b     6.88914
_cell_length_c     6.88914
_cell_angle_alpha  80.45663
_cell_angle_beta   65.97230
_cell_angle_gamma  65.97230
_cell_volume       222.11720
_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 0.90059 0.40036 0.80038 1.00000
  Y2 Y 0.30096 0.80038 0.59964 1.00000
  Y3 Y 0.70097 0.19962 0.40036 1.00000
  Y4 Y 0.10134 0.59964 0.19962 1.00000
  Y5 Y 0.50118 0.00000 0.00000 1.00000
  Ge1 Ge 0.00127 0.00000 0.00000 1.00000
  S1 S 0.40055 0.40209 0.79882 1.00000
  S2 S 0.80264 0.79882 0.59791 1.00000
  S3 S 0.19936 0.20118 0.40209 1.00000
  S4 S 0.60145 0.59791 0.20118 1.00000
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