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K2Ce(PtS2)2

Alexandria ALEX

Alex-ID: agm011474544 · Space group: C2/m (#12)

Basic Information

Formula
K2Ce(PtS2)2
Alex-ID
agm011474544
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.03
ų
Cell a
8.9797
Å
Cell b
8.9797
Å
Cell c
7.8868
Å
α angle
54.38
°
β angle
54.38
°
γ angle
24.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce(PtS2)2
K
2.00 · 22.2%
Ce
1.00 · 11.1%
Pt
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-1.3356
eV/atom
Corrected total energy
-48.8443
eV
Raw total energy
-46.1904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0885
eV
DOS at Fermi level
5.0585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_490_spg2

Decomposition

K19Ce11S30 KPt2S3 CePt5 PtS

Computed at

2024-05-05 21:36:40.508757

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: agm011474544).

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 agm011474544
data_agm011474544
_cell_length_a     8.97969
_cell_length_b     8.97969
_cell_length_c     7.88683
_cell_angle_alpha  54.38063
_cell_angle_beta   54.38063
_cell_angle_gamma  24.65976
_cell_volume       213.03303
_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
  K1 K 0.87294 0.87294 0.69197 1.00000
  K2 K 0.12706 0.12706 0.30803 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.30950 0.30950 0.34538 1.00000
  Pt2 Pt 0.69050 0.69050 0.65462 1.00000
  S1 S 0.80609 0.80609 0.18064 1.00000
  S2 S 0.19391 0.19391 0.81936 1.00000
  S3 S 0.47320 0.47320 0.28268 1.00000
  S4 S 0.52680 0.52680 0.71732 1.00000
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