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MnS2

Alexandria ALEX

Alex-ID: agm073585368 · Space group: P1 (#1)

Basic Information

Formula
MnS2
Alex-ID
agm073585368
Elements
2
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.00
ų
Cell a
3.3350
Å
Cell b
3.3347
Å
Cell c
19.0024
Å
α angle
90.23
°
β angle
90.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnS2
Mn
3.00 · 33.3%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.9865
eV/atom
Corrected total energy
-61.1519
eV
Raw total energy
-57.1712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
2.3416
Total magnetisation
-2.9325
μB

Additional Information

Prototype ID

AB2_6903_spg12

Decomposition

MnS2

Computed at

2025-03-02 04:01:29

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: agm073585368).

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 agm073585368
data_agm073585368
_cell_length_a     3.33495
_cell_length_b     3.33469
_cell_length_c     19.00240
_cell_angle_alpha  90.22768
_cell_angle_beta   90.46711
_cell_angle_gamma  59.99758
_cell_volume       183.00361
_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 0.92600 0.02890 0.16849 1.00000
  Mn2 Mn 0.06707 0.03056 0.83231 1.00000
  Mn3 Mn 0.00703 0.94052 0.49921 1.00000
  S1 S 0.59605 0.69523 0.23826 1.00000
  S2 S 0.73665 0.69710 0.90206 1.00000
  S3 S 0.67684 0.60733 0.56893 1.00000
  S4 S 0.39698 0.36390 0.76256 1.00000
  S5 S 0.25637 0.36221 0.09875 1.00000
  S6 S 0.33700 0.27425 0.42944 1.00000
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