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Dy3GeS2

Alexandria ALEX

Alex-ID: agm014049955 · Space group: C2/m (#12)

Basic Information

Formula
Dy3GeS2
Alex-ID
agm014049955
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.46
ų
Cell a
6.9505
Å
Cell b
6.9505
Å
Cell c
6.9130
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.94
°

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
0.0124
eV/atom
Formation energy
-1.9002
eV/atom
Corrected total energy
-76.1693
eV
Raw total energy
-73.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
2.1576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Dy3GeS2

Computed at

2025-04-15 09:51:09

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: agm014049955).

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 agm014049955
data_agm014049955
_cell_length_a     6.95055
_cell_length_b     6.95055
_cell_length_c     6.91301
_cell_angle_alpha  80.39807
_cell_angle_beta   99.60193
_cell_angle_gamma  59.94033
_cell_volume       272.46152
_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 0.74801 0.25199 0.24776 1.00000
  Dy2 Dy 0.25199 0.74801 0.75224 1.00000
  Dy3 Dy 0.08291 0.58262 0.24877 1.00000
  Dy4 Dy 0.41738 0.91709 0.24877 1.00000
  Dy5 Dy 0.58262 0.08291 0.75123 1.00000
  Dy6 Dy 0.91709 0.41738 0.75123 1.00000
  Ge1 Ge 0.66697 0.66697 0.00000 1.00000
  Ge2 Ge 0.33303 0.33303 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.83379 0.83379 0.50000 1.00000
  S4 S 0.16621 0.16621 0.50000 1.00000
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