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HEAS Data Platform · Materials Science Database

Mn3Cu2NiS8

Alexandria ALEX

Alex-ID: agm040273377 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn3Cu2NiS8
Alex-ID
agm040273377
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.23
ų
Cell a
6.9126
Å
Cell b
6.9126
Å
Cell c
6.9126
Å
α angle
58.81
°
β angle
58.81
°
γ angle
58.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cu2NiS8
Mn
3.00 · 21.4%
Cu
2.00 · 14.3%
Ni
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8706
eV/atom
Corrected total energy
-86.8200
eV
Raw total energy
-81.5123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2507
Total magnetisation
6.9655
μB

Additional Information

Prototype ID

AB2C3D8_283_spg166

Decomposition

Mn3Cu2NiS8

Computed at

2024-11-09 04:01:59.460258

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: agm040273377).

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 agm040273377
data_agm040273377
_cell_length_a     6.91256
_cell_length_b     6.91256
_cell_length_c     6.91256
_cell_angle_alpha  58.81241
_cell_angle_beta   58.81241
_cell_angle_gamma  58.81241
_cell_volume       227.22826
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.87518 0.87518 0.87518 1.00000
  Cu2 Cu 0.12482 0.12482 0.12482 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  S1 S 0.25817 0.25817 0.25817 1.00000
  S2 S 0.71826 0.26089 0.26089 1.00000
  S3 S 0.26089 0.71826 0.26089 1.00000
  S4 S 0.26089 0.26089 0.71826 1.00000
  S5 S 0.74183 0.74183 0.74183 1.00000
  S6 S 0.28174 0.73911 0.73911 1.00000
  S7 S 0.73911 0.28174 0.73911 1.00000
  S8 S 0.73911 0.73911 0.28174 1.00000
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