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Mn4ZnS8

Alexandria ALEX

Alex-ID: agm005253753 · Space group: R-3m (#166)

Basic Information

Formula
Mn4ZnS8
Alex-ID
agm005253753
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.30
ų
Cell a
7.0153
Å
Cell b
7.0153
Å
Cell c
7.0153
Å
α angle
58.78
°
β angle
58.78
°
γ angle
58.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4ZnS8
Mn
4.00 · 30.8%
Zn
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.9343
eV/atom
Corrected total energy
-83.1222
eV
Raw total energy
-77.8145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
5.4083
Total magnetisation
12.3307
μB

Additional Information

Prototype ID

AB4C8_0_spg166

Decomposition

Mn5S8 MnS2 ZnS

Computed at

2023-05-06 14:27:34.548276

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: agm005253753).

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 agm005253753
data_agm005253753
_cell_length_a     7.01529
_cell_length_b     7.01529
_cell_length_c     7.01529
_cell_angle_alpha  58.77560
_cell_angle_beta   58.77560
_cell_angle_gamma  58.77560
_cell_volume       237.30315
_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 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74782 0.27352 0.74782 1.00000
  S2 S 0.27352 0.74782 0.74782 1.00000
  S3 S 0.74782 0.74782 0.27352 1.00000
  S4 S 0.74002 0.74002 0.74002 1.00000
  S5 S 0.25998 0.25998 0.25998 1.00000
  S6 S 0.72648 0.25218 0.25218 1.00000
  S7 S 0.25218 0.25218 0.72648 1.00000
  S8 S 0.25218 0.72648 0.25218 1.00000
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