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Mn3Pt3S8

Alexandria ALEX

Alex-ID: agm009707237 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Pt3S8
Alex-ID
agm009707237
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.83
ų
Cell a
7.0791
Å
Cell b
7.0791
Å
Cell c
7.0791
Å
α angle
58.43
°
β angle
58.43
°
γ angle
58.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Pt3S8
Mn
3.00 · 21.4%
Pt
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.8005
eV/atom
Corrected total energy
-89.9987
eV
Raw total energy
-84.6910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
6.2194
Total magnetisation
7.7666
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

MnS2 PtS Mn5S8

Computed at

2024-04-06 15:05:55

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: agm009707237).

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 agm009707237
data_agm009707237
_cell_length_a     7.07910
_cell_length_b     7.07910
_cell_length_c     7.07910
_cell_angle_alpha  58.42761
_cell_angle_beta   58.42761
_cell_angle_gamma  58.42761
_cell_volume       241.82588
_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 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.62719 0.62719 0.62719 1.00000
  Pt2 Pt 0.37281 0.37281 0.37281 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  S1 S 0.23946 0.23946 0.23946 1.00000
  S2 S 0.78228 0.24327 0.24327 1.00000
  S3 S 0.24327 0.24327 0.78228 1.00000
  S4 S 0.24327 0.78228 0.24327 1.00000
  S5 S 0.76054 0.76054 0.76054 1.00000
  S6 S 0.21772 0.75673 0.75673 1.00000
  S7 S 0.75673 0.75673 0.21772 1.00000
  S8 S 0.75673 0.21772 0.75673 1.00000
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