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Rb3Dy2HoS6

Alexandria ALEX

Alex-ID: agm035201735 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Dy2HoS6
Alex-ID
agm035201735
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.47
ų
Cell a
9.8895
Å
Cell b
9.8895
Å
Cell c
9.0150
Å
α angle
69.37
°
β angle
110.63
°
γ angle
156.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Dy2HoS6
Rb
3.00 · 25.0%
Dy
2.00 · 16.7%
Ho
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.1870
eV/atom
Corrected total energy
-67.6969
eV
Raw total energy
-63.7162
eV

Electronic Structure

Indirect band gap
2.3229
eV
Direct band gap
2.4747
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Rb3Dy2HoS6

Computed at

2025-01-25 07:24:46

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: agm035201735).

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 agm035201735
data_agm035201735
_cell_length_a     9.88953
_cell_length_b     9.88953
_cell_length_c     9.01502
_cell_angle_alpha  69.36755
_cell_angle_beta   110.63245
_cell_angle_gamma  156.23520
_cell_volume       331.47380
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.16677 0.83323 0.83325 1.00000
  Rb3 Rb 0.83323 0.16677 0.16675 1.00000
  Dy1 Dy 0.16646 0.83354 0.33296 1.00000
  Dy2 Dy 0.83354 0.16646 0.66704 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  S1 S 0.65328 0.34672 0.11502 1.00000
  S2 S 0.32044 0.67956 0.44899 1.00000
  S3 S 0.34672 0.65328 0.88498 1.00000
  S4 S 0.98733 0.01267 0.78348 1.00000
  S5 S 0.01267 0.98733 0.21652 1.00000
  S6 S 0.67956 0.32044 0.55101 1.00000
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