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Rb2Dy(GeS3)2

Alexandria ALEX

Alex-ID: agm004576641 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Dy(GeS3)2
Alex-ID
agm004576641
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.59
ų
Cell a
7.3186
Å
Cell b
6.6887
Å
Cell c
8.4551
Å
α angle
104.50
°
β angle
90.00
°
γ angle
123.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Dy(GeS3)2
Rb
2.00 · 18.2%
Dy
1.00 · 9.1%
Ge
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-1.2742
eV/atom
Corrected total energy
-54.5542
eV
Raw total energy
-50.5734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.3374
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C2D6_332_spg12

Decomposition

RbDyGeS4 RbGeS2

Computed at

2022-06-25 00:23:23.717241

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: agm004576641).

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 agm004576641
data_agm004576641
_cell_length_a     7.31862
_cell_length_b     6.68870
_cell_length_c     8.45508
_cell_angle_alpha  104.50154
_cell_angle_beta   90.00000
_cell_angle_gamma  123.16751
_cell_volume       330.59496
_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
  Rb1 Rb 0.69218 0.38437 0.13110 1.00000
  Rb2 Rb 0.30782 0.61563 0.86890 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.95733 0.91466 0.62719 1.00000
  Ge2 Ge 0.04267 0.08534 0.37281 1.00000
  S1 S 0.75076 0.50153 0.54265 1.00000
  S2 S 0.21629 0.92373 0.24067 1.00000
  S3 S 0.29256 0.07627 0.75933 1.00000
  S4 S 0.78371 0.07627 0.75933 1.00000
  S5 S 0.70744 0.92373 0.24067 1.00000
  S6 S 0.24924 0.49847 0.45735 1.00000
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