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RbPtS2

Alexandria ALEX

Alex-ID: agm005669486 · Space group: Cmcm (#63)

Basic Information

Formula
RbPtS2
Alex-ID
agm005669486
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
276.48
ų
Cell a
5.9017
Å
Cell b
7.0194
Å
Cell c
7.2973
Å
α angle
90.00
°
β angle
113.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPtS2
Rb
2.00 · 25.0%
Pt
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.9959
eV/atom
Corrected total energy
-38.5886
eV
Raw total energy
-35.9347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
5.4136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7981_spg63

Decomposition

Rb2S3 Rb2PtS2 RbPt2S3

Computed at

2023-07-13 14:52:25.220667

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: agm005669486).

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 agm005669486
data_agm005669486
_cell_length_a     5.90170
_cell_length_b     7.01943
_cell_length_c     7.29733
_cell_angle_alpha  90.00000
_cell_angle_beta   113.85189
_cell_angle_gamma  90.00000
_cell_volume       276.48500
_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 0.66604 0.75000 0.33208 1.00000
  Rb2 Rb 0.33396 0.25000 0.66792 1.00000
  Pt1 Pt 0.00055 0.25000 0.00111 1.00000
  Pt2 Pt 0.99945 0.75000 0.99889 1.00000
  S1 S 0.11330 0.50034 0.22661 1.00000
  S2 S 0.88670 0.49966 0.77339 1.00000
  S3 S 0.11330 0.99966 0.22661 1.00000
  S4 S 0.88670 0.00034 0.77339 1.00000
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