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MnS8

Alexandria ALEX

Alex-ID: agm010125898 · Space group: P-1 (#2)

Basic Information

Formula
MnS8
Alex-ID
agm010125898
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
231.64
ų
Cell a
5.6876
Å
Cell b
6.0053
Å
Cell c
7.9176
Å
α angle
106.63
°
β angle
93.53
°
γ angle
114.06
°

Composition

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

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.5767
eV/atom
Corrected total energy
-47.3797
eV
Raw total energy
-42.0721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
4.4377
Total magnetisation
2.7027
μB

Additional Information

Prototype ID

AB8_51_spg139

Decomposition

MnS15 MnS2

Computed at

2024-03-08 10:19:33.991486

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: agm010125898).

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 agm010125898
data_agm010125898
_cell_length_a     5.68756
_cell_length_b     6.00530
_cell_length_c     7.91755
_cell_angle_alpha  106.63145
_cell_angle_beta   93.53137
_cell_angle_gamma  114.05894
_cell_volume       231.64066
_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 0.00000 0.00000 1.00000
  S1 S 0.57457 0.91509 0.06324 1.00000
  S2 S 0.42543 0.08491 0.93676 1.00000
  S3 S 0.99945 0.74618 0.17223 1.00000
  S4 S 0.71617 0.92236 0.63456 1.00000
  S5 S 0.25275 0.34000 0.26323 1.00000
  S6 S 0.28383 0.07764 0.36544 1.00000
  S7 S 0.00055 0.25382 0.82777 1.00000
  S8 S 0.74725 0.66000 0.73677 1.00000
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