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Mn4CuNiS8

Alexandria ALEX

Alex-ID: agm010444960 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn4CuNiS8
Alex-ID
agm010444960
Elements
4
Sites
28
Space group
R-3m (#166)
Crystal system
trigonal
Volume
450.08
ų
Cell a
11.8128
Å
Cell b
11.8128
Å
Cell c
11.8128
Å
α angle
33.62
°
β angle
33.62
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4CuNiS8
Mn
8.00 · 28.6%
Cu
2.00 · 7.1%
Ni
2.00 · 7.1%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.9465
eV/atom
Corrected total energy
-185.7846
eV
Raw total energy
-175.1693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3583
Total magnetisation
20.3898
μB

Additional Information

Prototype ID

ABC4D8_610_spg166

Decomposition

Mn2NiS4 Mn2CuS4

Computed at

2024-08-25 00:10:30.284374

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: agm010444960).

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 agm010444960
data_agm010444960
_cell_length_a     11.81284
_cell_length_b     11.81284
_cell_length_c     11.81284
_cell_angle_alpha  33.61655
_cell_angle_beta   33.61655
_cell_angle_gamma  33.61655
_cell_volume       450.08158
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.24863 0.74867 0.74867 1.00000
  Mn4 Mn 0.75137 0.25133 0.25133 1.00000
  Mn5 Mn 0.74867 0.74867 0.24863 1.00000
  Mn6 Mn 0.25133 0.25133 0.75137 1.00000
  Mn7 Mn 0.74867 0.24863 0.74867 1.00000
  Mn8 Mn 0.25133 0.75137 0.25133 1.00000
  Cu1 Cu 0.68712 0.68712 0.68712 1.00000
  Cu2 Cu 0.31288 0.31288 0.31288 1.00000
  Ni1 Ni 0.81207 0.81207 0.81207 1.00000
  Ni2 Ni 0.18793 0.18793 0.18793 1.00000
  S1 S 0.12282 0.12282 0.12282 1.00000
  S2 S 0.61971 0.61971 0.61971 1.00000
  S3 S 0.85998 0.38325 0.38325 1.00000
  S4 S 0.35300 0.88893 0.88893 1.00000
  S5 S 0.38325 0.38325 0.85998 1.00000
  S6 S 0.88893 0.88893 0.35300 1.00000
  S7 S 0.38325 0.85998 0.38325 1.00000
  S8 S 0.88893 0.35300 0.88893 1.00000
  S9 S 0.87718 0.87718 0.87718 1.00000
  S10 S 0.38029 0.38029 0.38029 1.00000
  S11 S 0.14002 0.61675 0.61675 1.00000
  S12 S 0.64700 0.11107 0.11107 1.00000
  S13 S 0.61675 0.61675 0.14002 1.00000
  S14 S 0.11107 0.11107 0.64700 1.00000
  S15 S 0.61675 0.14002 0.61675 1.00000
  S16 S 0.11107 0.64700 0.11107 1.00000
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