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Rb3Ho(ScS3)2

Alexandria ALEX

Alex-ID: agm004640488 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ho(ScS3)2
Alex-ID
agm004640488
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.14
ų
Cell a
6.8171
Å
Cell b
6.8171
Å
Cell c
7.9629
Å
α angle
98.21
°
β angle
98.21
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ho(ScS3)2
Rb
3.00 · 25.0%
Ho
1.00 · 8.3%
Sc
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-2.0863
eV/atom
Corrected total energy
-69.9448
eV
Raw total energy
-65.9640
eV

Electronic Structure

Indirect band gap
2.0153
eV
Direct band gap
2.3993
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

RbHoS2 RbScS2

Computed at

2022-06-30 04:01:35.858916

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: agm004640488).

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 agm004640488
data_agm004640488
_cell_length_a     6.81707
_cell_length_b     6.81707
_cell_length_c     7.96294
_cell_angle_alpha  98.21201
_cell_angle_beta   98.21201
_cell_angle_gamma  119.99571
_cell_volume       307.13869
_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 0.16477 0.83523 0.50000 1.00000
  Rb2 Rb 0.83523 0.16477 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33316 0.66684 0.00000 1.00000
  Sc2 Sc 0.66684 0.33316 0.00000 1.00000
  S1 S 0.93804 0.59351 0.81413 1.00000
  S2 S 0.71726 0.71726 0.18516 1.00000
  S3 S 0.06196 0.40649 0.18587 1.00000
  S4 S 0.59351 0.93804 0.81413 1.00000
  S5 S 0.28274 0.28274 0.81484 1.00000
  S6 S 0.40649 0.06196 0.18587 1.00000
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