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Rb2Ce(PtS2)2

Alexandria ALEX

Alex-ID: agm011494601 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ce(PtS2)2
Alex-ID
agm011494601
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.37
ų
Cell a
9.0608
Å
Cell b
9.0608
Å
Cell c
7.6761
Å
α angle
67.34
°
β angle
67.34
°
γ angle
26.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce(PtS2)2
Rb
2.00 · 22.2%
Ce
1.00 · 11.1%
Pt
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-1.3061
eV/atom
Corrected total energy
-48.3097
eV
Raw total energy
-45.6558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
4.8351
Total magnetisation
0.3649
μB

Additional Information

Prototype ID

AB2C2D4_165_spg12

Decomposition

Rb2CeS3 CePt5 Rb2(CeS2)3 Rb2Pt3S4

Computed at

2024-05-15 18:55:54.725593

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: agm011494601).

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 agm011494601
data_agm011494601
_cell_length_a     9.06084
_cell_length_b     9.06084
_cell_length_c     7.67608
_cell_angle_alpha  67.34271
_cell_angle_beta   67.34271
_cell_angle_gamma  26.06877
_cell_volume       254.37139
_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 0.86149 0.86149 0.14514 1.00000
  Rb2 Rb 0.13851 0.13851 0.85486 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.35988 0.35988 0.72446 1.00000
  Pt2 Pt 0.64012 0.64012 0.27554 1.00000
  S1 S 0.82259 0.82259 0.64553 1.00000
  S2 S 0.17741 0.17741 0.35447 1.00000
  S3 S 0.48547 0.48547 0.76630 1.00000
  S4 S 0.51453 0.51453 0.23370 1.00000
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