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MnS11

Alexandria ALEX

Alex-ID: agm068892176 · Space group: P1 (#1)

Basic Information

Formula
MnS11
Alex-ID
agm068892176
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
368.17
ų
Cell a
5.5959
Å
Cell b
9.2484
Å
Cell c
10.8867
Å
α angle
49.11
°
β angle
120.10
°
γ angle
110.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnS11
Mn
1.00 · 8.3%
S
11.00 · 91.7%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.5474
eV/atom
Corrected total energy
-61.1403
eV
Raw total energy
-53.8423
eV

Electronic Structure

Indirect band gap
0.2141
eV
Direct band gap
0.2691
eV
DOS at Fermi level
1.3433
Total magnetisation
5.0382
μB

Additional Information

Prototype ID

AB11_89_spg1

Decomposition

MnS15 MnS2

Computed at

2024-09-22 04:04:42.930233

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: agm068892176).

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 agm068892176
data_agm068892176
_cell_length_a     5.59592
_cell_length_b     9.24845
_cell_length_c     10.88671
_cell_angle_alpha  49.10800
_cell_angle_beta   120.09959
_cell_angle_gamma  110.82555
_cell_volume       368.16675
_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 0.08267 0.14675 0.96935 1.00000
  S1 S 0.06742 0.52247 0.71856 1.00000
  S2 S 0.74319 0.54920 0.89757 1.00000
  S3 S 0.71697 0.04086 0.81509 1.00000
  S4 S 0.46704 0.00331 0.06620 1.00000
  S5 S 0.17308 0.12766 0.21181 1.00000
  S6 S 0.62275 0.43109 0.28423 1.00000
  S7 S 0.58764 0.16961 0.31817 1.00000
  S8 S 0.04585 0.66964 0.81228 1.00000
  S9 S 0.59407 0.18211 0.85737 1.00000
  S10 S 0.01036 0.47394 0.39953 1.00000
  S11 S 0.38896 0.68335 0.64986 1.00000
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