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Mn3Pd3S8

Alexandria ALEX

Alex-ID: agm009707116 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Pd3S8
Alex-ID
agm009707116
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.78
ų
Cell a
7.1228
Å
Cell b
7.1228
Å
Cell c
7.1228
Å
α angle
58.00
°
β angle
58.00
°
γ angle
58.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Pd3S8
Mn
3.00 · 21.4%
Pd
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.8416
eV/atom
Corrected total energy
-87.8892
eV
Raw total energy
-82.5815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
6.1917
Total magnetisation
7.6835
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Mn2PdS4 MnS2 PdS

Computed at

2024-04-06 15:06:26

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: agm009707116).

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 agm009707116
data_agm009707116
_cell_length_a     7.12278
_cell_length_b     7.12278
_cell_length_c     7.12278
_cell_angle_alpha  57.99578
_cell_angle_beta   57.99578
_cell_angle_gamma  57.99578
_cell_volume       243.77676
_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
  Pd1 Pd 0.62726 0.62726 0.62726 1.00000
  Pd2 Pd 0.37274 0.37274 0.37274 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.23865 0.23865 0.23865 1.00000
  S2 S 0.78532 0.24393 0.24393 1.00000
  S3 S 0.24393 0.24393 0.78532 1.00000
  S4 S 0.24393 0.78532 0.24393 1.00000
  S5 S 0.76135 0.76135 0.76135 1.00000
  S6 S 0.21468 0.75607 0.75607 1.00000
  S7 S 0.75607 0.75607 0.21468 1.00000
  S8 S 0.75607 0.21468 0.75607 1.00000
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