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Mn3Cu3S8

Alexandria ALEX

Alex-ID: agm005696806 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Cu3S8
Alex-ID
agm005696806
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.02
ų
Cell a
6.9680
Å
Cell b
6.9680
Å
Cell c
6.9680
Å
α angle
58.68
°
β angle
58.68
°
γ angle
58.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cu3S8
Mn
3.00 · 21.4%
Cu
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.8084
eV/atom
Corrected total energy
-84.3262
eV
Raw total energy
-79.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4657
Total magnetisation
7.3891
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

MnCu3S4 Mn2CuS4 CuS2

Computed at

2023-06-29 11:15:44.848942

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: agm005696806).

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 agm005696806
data_agm005696806
_cell_length_a     6.96799
_cell_length_b     6.96799
_cell_length_c     6.96799
_cell_angle_alpha  58.68193
_cell_angle_beta   58.68193
_cell_angle_gamma  58.68193
_cell_volume       232.01974
_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 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.37635 0.37635 0.37635 1.00000
  Cu2 Cu 0.62365 0.62365 0.62365 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75793 0.75793 0.75793 1.00000
  S2 S 0.22100 0.75585 0.75585 1.00000
  S3 S 0.75585 0.22100 0.75585 1.00000
  S4 S 0.75585 0.75585 0.22100 1.00000
  S5 S 0.24207 0.24207 0.24207 1.00000
  S6 S 0.77900 0.24415 0.24415 1.00000
  S7 S 0.24415 0.77900 0.24415 1.00000
  S8 S 0.24415 0.24415 0.77900 1.00000
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