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Dy3GeS2

Alexandria ALEX

Alex-ID: agm017672739 · Space group: C2/c (#15)

Basic Information

Formula
Dy3GeS2
Alex-ID
agm017672739
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
271.75
ų
Cell a
6.9317
Å
Cell b
6.9317
Å
Cell c
6.9326
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3GeS2
Dy
6.00 · 50.0%
Ge
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9126
eV/atom
Corrected total energy
-76.3181
eV
Raw total energy
-73.6643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Dy3GeS2

Computed at

2025-02-03 05:57:33

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: agm017672739).

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 agm017672739
data_agm017672739
_cell_length_a     6.93170
_cell_length_b     6.93170
_cell_length_c     6.93260
_cell_angle_alpha  80.37934
_cell_angle_beta   99.62066
_cell_angle_gamma  59.95878
_cell_volume       271.74737
_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
  Dy1 Dy 0.16624 0.66733 0.99906 1.00000
  Dy2 Dy 0.33267 0.83376 0.49906 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.83376 0.33267 0.00094 1.00000
  Dy5 Dy 0.00000 0.50000 0.50000 1.00000
  Dy6 Dy 0.66733 0.16624 0.50094 1.00000
  Ge1 Ge 0.58393 0.58393 0.25000 1.00000
  Ge2 Ge 0.41607 0.41607 0.75000 1.00000
  S1 S 0.91677 0.91677 0.25000 1.00000
  S2 S 0.24971 0.24971 0.25000 1.00000
  S3 S 0.08323 0.08323 0.75000 1.00000
  S4 S 0.75029 0.75029 0.75000 1.00000
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