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Li2MnS2

Alexandria ALEX

Alex-ID: agm005872136 · Space group: Fddd (#70)

Basic Information

Formula
Li2MnS2
Alex-ID
agm005872136
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
178.99
ų
Cell a
6.1216
Å
Cell b
6.1216
Å
Cell c
6.4154
Å
α angle
117.83
°
β angle
117.83
°
γ angle
91.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnS2
Li
4.00 · 40.0%
Mn
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-1.1356
eV/atom
Corrected total energy
-53.8606
eV
Raw total energy
-51.2067
eV

Electronic Structure

Indirect band gap
0.4826
eV
Direct band gap
1.1951
eV
DOS at Fermi level
-0.0053
Total magnetisation
10.0001
μB

Additional Information

Prototype ID

AB2C2_454_spg70

Decomposition

Li6MnS4 MnS

Computed at

2023-08-03 20:57:36.444756

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: agm005872136).

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 agm005872136
data_agm005872136
_cell_length_a     6.12156
_cell_length_b     6.12156
_cell_length_c     6.41544
_cell_angle_alpha  117.82577
_cell_angle_beta   117.82578
_cell_angle_gamma  91.23794
_cell_volume       178.99465
_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
  Li1 Li 0.48103 0.73103 0.96206 1.00000
  Li2 Li 0.23103 0.98103 0.46206 1.00000
  Li3 Li 0.51897 0.26897 0.03794 1.00000
  Li4 Li 0.76897 0.01897 0.53794 1.00000
  Mn1 Mn 0.12500 0.37500 0.25000 1.00000
  Mn2 Mn 0.87500 0.62500 0.75000 1.00000
  S1 S 0.38978 0.11022 0.25000 1.00000
  S2 S 0.13978 0.36022 0.75000 1.00000
  S3 S 0.86022 0.63978 0.25000 1.00000
  S4 S 0.61022 0.88978 0.75000 1.00000
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