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MnS2

Alexandria ALEX

Alex-ID: agm002181815 · Space group: Pbcn (#60)

Basic Information

Formula
MnS2
Alex-ID
agm002181815
Elements
2
Sites
12
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
173.91
ų
Cell a
4.6970
Å
Cell b
5.7676
Å
Cell c
6.4194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnS2
S
8.00 · 66.7%
Mn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.8991
eV/atom
Corrected total energy
-80.4872
eV
Raw total energy
-75.1795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
1.6792
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2_102_spg60

Decomposition

MnS2

Computed at

2018-06-18 04:29:39

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: agm002181815).

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 agm002181815
data_agm002181815
_cell_length_a     4.69703
_cell_length_b     5.76760
_cell_length_c     6.41939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       173.90513
_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
  S1 S 0.71792 0.56633 0.10598 1.00000
  S2 S 0.28208 0.93367 0.10598 1.00000
  S3 S 0.21792 0.43367 0.39402 1.00000
  S4 S 0.21792 0.93367 0.60598 1.00000
  S5 S 0.28208 0.43367 0.89402 1.00000
  S6 S 0.71792 0.06633 0.89402 1.00000
  S7 S 0.78208 0.56633 0.60598 1.00000
  S8 S 0.78208 0.06633 0.39402 1.00000
  Mn1 Mn 0.00000 0.25000 0.12726 1.00000
  Mn2 Mn 0.00000 0.75000 0.87274 1.00000
  Mn3 Mn 0.50000 0.75000 0.37275 1.00000
  Mn4 Mn 0.50000 0.25000 0.62725 1.00000
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