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RbDy5S8

Alexandria ALEX

Alex-ID: agm006115714 · Space group: C2/m (#12)

Basic Information

Formula
RbDy5S8
Alex-ID
agm006115714
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.68
ų
Cell a
4.0034
Å
Cell b
9.6946
Å
Cell c
10.4396
Å
α angle
104.40
°
β angle
101.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDy5S8
Rb
1.00 · 7.1%
Dy
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-2.3863
eV/atom
Corrected total energy
-90.4137
eV
Raw total energy
-85.1060
eV

Electronic Structure

Indirect band gap
2.1560
eV
Direct band gap
2.2821
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

RbDy3S5 Dy2S3

Computed at

2023-08-11 08:07:58.773509

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: agm006115714).

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 agm006115714
data_agm006115714
_cell_length_a     4.00339
_cell_length_b     9.69463
_cell_length_c     10.43960
_cell_angle_alpha  104.39849
_cell_angle_beta   101.05437
_cell_angle_gamma  90.00001
_cell_volume       384.68244
_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 0.50001 0.49935 0.00001 1.00000
  Dy1 Dy 0.29739 0.66149 0.59477 1.00000
  Dy2 Dy 0.70265 0.33857 0.40529 1.00000
  Dy3 Dy 0.34450 0.05629 0.68899 1.00000
  Dy4 Dy 0.65548 0.94377 0.31096 1.00000
  Dy5 Dy 0.00001 0.00006 0.00001 1.00000
  S1 S 0.22757 0.14218 0.45514 1.00000
  S2 S 0.77242 0.85787 0.54484 1.00000
  S3 S 0.17084 0.49113 0.34167 1.00000
  S4 S 0.82919 0.50892 0.65837 1.00000
  S5 S 0.07960 0.80743 0.15919 1.00000
  S6 S 0.92037 0.19273 0.84075 1.00000
  S7 S 0.42040 0.85939 0.84080 1.00000
  S8 S 0.57959 0.14081 0.15919 1.00000
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