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MnS9

Alexandria ALEX

Alex-ID: agm063841864 · Space group: Cm (#8)

Basic Information

Formula
MnS9
Alex-ID
agm063841864
Elements
2
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
273.37
ų
Cell a
8.0104
Å
Cell b
8.0104
Å
Cell c
9.8315
Å
α angle
73.40
°
β angle
73.40
°
γ angle
26.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnS9
Mn
1.00 · 10.0%
S
9.00 · 90.0%

Energy & Stability

Energy above hull
0.3096
eV/atom
Formation energy
-0.3609
eV/atom
Corrected total energy
-49.9259
eV
Raw total energy
-43.9547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_80_spg8

Decomposition

MnS15 MnS2

Computed at

2024-09-22 03:33:07.580540

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: agm063841864).

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 agm063841864
data_agm063841864
_cell_length_a     8.01037
_cell_length_b     8.01037
_cell_length_c     9.83147
_cell_angle_alpha  73.40252
_cell_angle_beta   73.40252
_cell_angle_gamma  26.95747
_cell_volume       273.36558
_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 0.97243 0.97243 0.07501 1.00000
  S1 S 0.18787 0.18787 0.63982 1.00000
  S2 S 0.01006 0.01006 0.28956 1.00000
  S3 S 0.91514 0.91514 0.87998 1.00000
  S4 S 0.82380 0.82380 0.21920 1.00000
  S5 S 0.53370 0.53370 0.02093 1.00000
  S6 S 0.75248 0.75248 0.61000 1.00000
  S7 S 0.56372 0.56372 0.33070 1.00000
  S8 S 0.43801 0.43801 0.76932 1.00000
  S9 S 0.27457 0.27457 0.16547 1.00000
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