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Rb2AsPtS4

Alexandria ALEX

Alex-ID: agm004768697 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2AsPtS4
Alex-ID
agm004768697
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
606.06
ų
Cell a
6.8838
Å
Cell b
8.9105
Å
Cell c
11.2514
Å
α angle
83.21
°
β angle
72.19
°
γ angle
67.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AsPtS4
Rb
4.00 · 25.0%
As
2.00 · 12.5%
Pt
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
-0.8437
eV/atom
Corrected total energy
-71.8638
eV
Raw total energy
-66.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
9.6001
Total magnetisation
2.0499
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Rb10As4PtS16 PtS2 RbPt2S3 As2Pt

Computed at

2022-07-19 14:17:38.421873

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: agm004768697).

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 agm004768697
data_agm004768697
_cell_length_a     6.88375
_cell_length_b     8.91049
_cell_length_c     11.25145
_cell_angle_alpha  83.21392
_cell_angle_beta   72.18736
_cell_angle_gamma  67.27724
_cell_volume       606.05584
_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 0.15590 0.00000 0.68819 1.00000
  Rb2 Rb 0.84410 1.00000 0.31181 1.00000
  Rb3 Rb 0.59410 0.50000 0.81181 1.00000
  Rb4 Rb 0.90590 0.50000 0.18819 1.00000
  As1 As 0.25000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.75000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33618 0.80689 0.01241 1.00000
  S2 S 0.15548 0.19311 0.98759 1.00000
  S3 S 0.85693 0.80689 0.98759 1.00000
  S4 S 0.65141 0.19311 0.01241 1.00000
  S5 S 0.41382 0.69311 0.48759 1.00000
  S6 S 0.59452 0.30689 0.51241 1.00000
  S7 S 0.89307 0.69311 0.51241 1.00000
  S8 S 0.09859 0.30689 0.48759 1.00000
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