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Cs3MnS3

Alexandria ALEX

Alex-ID: agm048823326 · Space group: P-1 (#2)

Basic Information

Formula
Cs3MnS3
Alex-ID
agm048823326
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
750.18
ų
Cell a
4.9762
Å
Cell b
13.2134
Å
Cell c
13.3429
Å
α angle
118.97
°
β angle
89.88
°
γ angle
100.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3MnS3
Cs
6.00 · 42.9%
Mn
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-1.2098
eV/atom
Corrected total energy
-65.1792
eV
Raw total energy
-61.1984
eV

Electronic Structure

Indirect band gap
0.2391
eV
Direct band gap
0.3562
eV
DOS at Fermi level
3.2276
Total magnetisation
8.0018
μB

Additional Information

Prototype ID

AB3C3_2775_spg2

Decomposition

Cs3MnS3

Computed at

2024-10-30 17:16:53.319927

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: agm048823326).

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 agm048823326
data_agm048823326
_cell_length_a     4.97623
_cell_length_b     13.21344
_cell_length_c     13.34292
_cell_angle_alpha  118.97493
_cell_angle_beta   89.88035
_cell_angle_gamma  100.71541
_cell_volume       750.18037
_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 0.95446 0.41127 0.58781 1.00000
  Cs2 Cs 0.04554 0.58873 0.41219 1.00000
  Cs3 Cs 0.73601 0.96406 0.33909 1.00000
  Cs4 Cs 0.26399 0.03594 0.66091 1.00000
  Cs5 Cs 0.84080 0.17357 0.10757 1.00000
  Cs6 Cs 0.15920 0.82643 0.89243 1.00000
  Mn1 Mn 0.64687 0.79863 0.65944 1.00000
  Mn2 Mn 0.35313 0.20137 0.34056 1.00000
  S1 S 0.43107 0.35548 0.31453 1.00000
  S2 S 0.56893 0.64452 0.68547 1.00000
  S3 S 0.65786 0.81778 0.50449 1.00000
  S4 S 0.34214 0.18222 0.49551 1.00000
  S5 S 0.73244 0.97436 0.81356 1.00000
  S6 S 0.26756 0.02564 0.18644 1.00000
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