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MnPtS4

Alexandria ALEX

Alex-ID: agm005740331 · Space group: C2/m (#12)

Basic Information

Formula
MnPtS4
Alex-ID
agm005740331
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.28
ų
Cell a
3.4838
Å
Cell b
5.9949
Å
Cell c
7.0863
Å
α angle
116.57
°
β angle
104.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPtS4
Mn
1.00 · 16.7%
Pt
1.00 · 16.7%
S
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.8511
eV/atom
Corrected total energy
-36.8742
eV
Raw total energy
-34.2203
eV

Electronic Structure

Indirect band gap
0.4889
eV
Direct band gap
0.6220
eV
DOS at Fermi level
-0.1468
Total magnetisation
2.9866
μB

Additional Information

Prototype ID

ABC4_123_spg12

Decomposition

MnS2 PtS2

Computed at

2023-07-31 10:26:43.659413

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: agm005740331).

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 agm005740331
data_agm005740331
_cell_length_a     3.48377
_cell_length_b     5.99490
_cell_length_c     7.08632
_cell_angle_alpha  116.56515
_cell_angle_beta   104.22970
_cell_angle_gamma  90.00000
_cell_volume       127.27526
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  S1 S 0.60523 0.27161 0.21046 1.00000
  S2 S 0.89463 0.21732 0.78925 1.00000
  S3 S 0.39477 0.72839 0.78954 1.00000
  S4 S 0.10537 0.78268 0.21075 1.00000
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