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CePt7S12

Alexandria ALEX

Alex-ID: agm005804898 · Space group: R-3 (#148)

Basic Information

Formula
CePt7S12
Alex-ID
agm005804898
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
424.46
ų
Cell a
8.0956
Å
Cell b
8.0956
Å
Cell c
8.0956
Å
α angle
108.36
°
β angle
108.36
°
γ angle
108.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePt7S12
Ce
1.00 · 5.0%
Pt
7.00 · 35.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3227
eV/atom
Formation energy
-0.6548
eV/atom
Corrected total energy
-111.1755
eV
Raw total energy
-103.2139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
17.4172
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7C12_36_spg148

Decomposition

CeS2 PtS PtS2

Computed at

2023-07-16 10:11:40.266726

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: agm005804898).

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 agm005804898
data_agm005804898
_cell_length_a     8.09559
_cell_length_b     8.09559
_cell_length_c     8.09559
_cell_angle_alpha  108.35650
_cell_angle_beta   108.35650
_cell_angle_gamma  108.35650
_cell_volume       424.45546
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.97936 0.63721 0.86017 1.00000
  Pt2 Pt 0.36279 0.13983 0.02064 1.00000
  Pt3 Pt 0.13983 0.02064 0.36279 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  Pt5 Pt 0.86017 0.97936 0.63721 1.00000
  Pt6 Pt 0.63721 0.86017 0.97936 1.00000
  Pt7 Pt 0.02064 0.36279 0.13983 1.00000
  S1 S 0.85515 0.27708 0.80045 1.00000
  S2 S 0.72292 0.19955 0.14485 1.00000
  S3 S 0.44654 0.16731 0.35683 1.00000
  S4 S 0.83269 0.64317 0.55346 1.00000
  S5 S 0.19955 0.14485 0.72292 1.00000
  S6 S 0.64317 0.55346 0.83269 1.00000
  S7 S 0.35683 0.44654 0.16731 1.00000
  S8 S 0.80045 0.85515 0.27708 1.00000
  S9 S 0.16731 0.35683 0.44654 1.00000
  S10 S 0.55346 0.83269 0.64317 1.00000
  S11 S 0.27708 0.80045 0.85515 1.00000
  S12 S 0.14485 0.72292 0.19955 1.00000
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