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CsLiMnS2

Alexandria ALEX

Alex-ID: agm020272278 · Space group: C2/m (#12)

Basic Information

Formula
CsLiMnS2
Alex-ID
agm020272278
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.48
ų
Cell a
6.8983
Å
Cell b
6.8983
Å
Cell c
9.6495
Å
α angle
81.05
°
β angle
98.95
°
γ angle
144.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiMnS2
Cs
2.00 · 20.0%
Li
2.00 · 20.0%
Mn
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-1.2854
eV/atom
Corrected total energy
-53.2436
eV
Raw total energy
-50.5897
eV

Electronic Structure

Indirect band gap
0.9190
eV
Direct band gap
1.0578
eV
DOS at Fermi level
-0.0184
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2_6_spg12

Decomposition

Cs2Mn3S4 Cs2S Li2S

Computed at

2025-01-22 19:08:20

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: agm020272278).

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 agm020272278
data_agm020272278
_cell_length_a     6.89835
_cell_length_b     6.89835
_cell_length_c     9.64947
_cell_angle_alpha  81.05143
_cell_angle_beta   98.94857
_cell_angle_gamma  144.59166
_cell_volume       262.48458
_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
  Cs1 Cs 0.65383 0.34617 0.65353 1.00000
  Cs2 Cs 0.34617 0.65383 0.34647 1.00000
  Li1 Li 0.31832 0.68168 0.94717 1.00000
  Li2 Li 0.68168 0.31832 0.05283 1.00000
  Mn1 Mn 0.94490 0.05510 0.83872 1.00000
  Mn2 Mn 0.05510 0.94490 0.16128 1.00000
  S1 S 0.61468 0.38532 0.27836 1.00000
  S2 S 0.38532 0.61468 0.72164 1.00000
  S3 S 0.87294 0.12706 0.06133 1.00000
  S4 S 0.12706 0.87294 0.93867 1.00000
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