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Ca4PtS8

Alexandria ALEX

Alex-ID: agm098148583 · Space group: P1 (#1)

Basic Information

Formula
Ca4PtS8
Alex-ID
agm098148583
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.89
ų
Cell a
4.4827
Å
Cell b
8.8835
Å
Cell c
8.6652
Å
α angle
116.27
°
β angle
85.01
°
γ angle
84.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PtS8
Ca
4.00 · 30.8%
Pt
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-1.5986
eV/atom
Corrected total energy
-67.8972
eV
Raw total energy
-62.5895
eV

Electronic Structure

Indirect band gap
1.0395
eV
Direct band gap
1.0751
eV
DOS at Fermi level
-0.0285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

CaS11 PtS2 CaS

Computed at

2025-06-19 10:27:19

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: agm098148583).

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 agm098148583
data_agm098148583
_cell_length_a     4.48273
_cell_length_b     8.88350
_cell_length_c     8.66523
_cell_angle_alpha  116.27111
_cell_angle_beta   85.00751
_cell_angle_gamma  84.65829
_cell_volume       304.88914
_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
  Ca1 Ca 0.32428 0.88861 0.94853 1.00000
  Ca2 Ca 0.06298 0.04291 0.52378 1.00000
  Ca3 Ca 0.13565 0.42949 0.93781 1.00000
  Ca4 Ca 0.78934 0.50354 0.50666 1.00000
  Pt1 Pt 0.64370 0.19950 0.11787 1.00000
  S1 S 0.60064 0.14789 0.36437 1.00000
  S2 S 0.68159 0.20874 0.84783 1.00000
  S3 S 0.51800 0.75745 0.37329 1.00000
  S4 S 0.87538 0.68461 0.85583 1.00000
  S5 S 0.11770 0.28615 0.16815 1.00000
  S6 S 0.30078 0.34827 0.57753 1.00000
  S7 S 0.22308 0.75288 0.19678 1.00000
  S8 S 0.22687 0.74996 0.58157 1.00000
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