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MnS8

Alexandria ALEX

Alex-ID: agm007886155 · Space group: P1 (#1)

Basic Information

Formula
MnS8
Alex-ID
agm007886155
Elements
2
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
272.05
ų
Cell a
5.8505
Å
Cell b
8.4906
Å
Cell c
7.0236
Å
α angle
124.37
°
β angle
88.02
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnS8
Mn
1.00 · 11.1%
S
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.5836
eV/atom
Corrected total energy
-47.4412
eV
Raw total energy
-42.1335
eV

Electronic Structure

Indirect band gap
0.2236
eV
Direct band gap
0.3198
eV
DOS at Fermi level
0.3615
Total magnetisation
3.0016
μB

Additional Information

Prototype ID

AB8_226_spg2

Decomposition

MnS15 MnS2

Computed at

2024-09-13 13:07:03.251692

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: agm007886155).

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 agm007886155
data_agm007886155
_cell_length_a     5.85052
_cell_length_b     8.49059
_cell_length_c     7.02355
_cell_angle_alpha  124.37380
_cell_angle_beta   88.02229
_cell_angle_gamma  106.77111
_cell_volume       272.05250
_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 0.03187 0.06061 0.97786 1.00000
  S1 S 0.03802 0.11047 0.69030 1.00000
  S2 S 0.22662 0.97219 0.16162 1.00000
  S3 S 0.16845 0.39730 0.25349 1.00000
  S4 S 0.31601 0.03626 0.73464 1.00000
  S5 S 0.83130 0.25517 0.25414 1.00000
  S6 S 0.71051 0.76997 0.78943 1.00000
  S7 S 0.97116 0.78520 0.21268 1.00000
  S8 S 0.70604 0.61282 0.92586 1.00000
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