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La2(PtS2)3

Alexandria ALEX

Alex-ID: agm079187769 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
La2(PtS2)3
Alex-ID
agm079187769
Elements
3
Sites
22
Space group
I-43m (#217)
Crystal system
cubic
Volume
600.47
ų
Cell a
9.2053
Å
Cell b
9.2053
Å
Cell c
9.2053
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PtS2)3
La
4.00 · 18.2%
Pt
6.00 · 27.3%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
-1.3916
eV/atom
Corrected total energy
-136.3820
eV
Raw total energy
-128.4205
eV

Electronic Structure

Indirect band gap
0.0388
eV
Direct band gap
0.0413
eV
DOS at Fermi level
16.0451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_790_spg229

Decomposition

PtS La2S3

Computed at

2025-01-16 07:44:40

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: agm079187769).

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 agm079187769
data_agm079187769
_cell_length_a     9.20530
_cell_length_b     9.20530
_cell_length_c     9.20530
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       600.47094
_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
  La1 La 0.60368 0.60368 0.60368 1.00000
  La2 La 0.00000 0.39632 0.00000 1.00000
  La3 La 0.39632 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.39632 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
  Pt3 Pt 0.50000 0.75000 0.25000 1.00000
  Pt4 Pt 0.50000 0.25000 0.75000 1.00000
  Pt5 Pt 0.25000 0.50000 0.75000 1.00000
  Pt6 Pt 0.75000 0.50000 0.25000 1.00000
  S1 S 0.44166 0.75973 0.75973 1.00000
  S2 S 0.00000 0.24027 0.68192 1.00000
  S3 S 0.55834 0.31808 0.31808 1.00000
  S4 S 0.00000 0.68192 0.24027 1.00000
  S5 S 0.75973 0.44166 0.75973 1.00000
  S6 S 0.68192 0.00000 0.24027 1.00000
  S7 S 0.31808 0.55834 0.31808 1.00000
  S8 S 0.24027 0.00000 0.68192 1.00000
  S9 S 0.75973 0.75973 0.44166 1.00000
  S10 S 0.24027 0.68192 0.00000 1.00000
  S11 S 0.31808 0.31808 0.55834 1.00000
  S12 S 0.68192 0.24027 0.00000 1.00000
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