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Dy5(GeS)2

Alexandria ALEX

Alex-ID: agm005567136 · Space group: Cmce (#64)

Basic Information

Formula
Dy5(GeS)2
Alex-ID
agm005567136
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
404.81
ų
Cell a
7.6171
Å
Cell b
7.4856
Å
Cell c
8.0258
Å
α angle
117.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(GeS)2
Dy
10.00 · 55.6%
Ge
4.00 · 22.2%
S
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-1.3697
eV/atom
Corrected total energy
-105.6718
eV
Raw total energy
-103.0179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_550_spg64

Decomposition

Dy4GeS3 Dy5Ge3 Dy

Computed at

2023-06-03 10:08:34.349318

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: agm005567136).

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 agm005567136
data_agm005567136
_cell_length_a     7.61715
_cell_length_b     7.48559
_cell_length_c     8.02577
_cell_angle_alpha  117.79745
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.81171
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.84180 0.80857 0.28039 1.00000
  Dy4 Dy 0.15820 0.47182 0.28039 1.00000
  Dy5 Dy 0.34180 0.97182 0.28039 1.00000
  Dy6 Dy 0.65820 0.30857 0.28039 1.00000
  Dy7 Dy 0.15820 0.19143 0.71961 1.00000
  Dy8 Dy 0.84180 0.52818 0.71961 1.00000
  Dy9 Dy 0.65820 0.02818 0.71961 1.00000
  Dy10 Dy 0.34180 0.69143 0.71961 1.00000
  Ge1 Ge 0.63477 0.86610 0.00000 1.00000
  Ge2 Ge 0.36523 0.13390 1.00000 1.00000
  Ge3 Ge 0.13477 0.63390 1.00000 1.00000
  Ge4 Ge 0.86523 0.36610 0.00000 1.00000
  S1 S 0.00000 0.19614 0.39227 1.00000
  S2 S 0.50000 0.69614 0.39227 1.00000
  S3 S 0.00000 0.80386 0.60773 1.00000
  S4 S 0.50000 0.30386 0.60773 1.00000
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