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CsMnS2

Alexandria ALEX

Alex-ID: agm003620173 · Space group: P2_1/c (#14)

Basic Information

Formula
CsMnS2
Alex-ID
agm003620173
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
485.78
ų
Cell a
9.7908
Å
Cell b
7.0938
Å
Cell c
7.0878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMnS2
Cs
4.00 · 25.0%
Mn
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-1.1198
eV/atom
Corrected total energy
-91.0397
eV
Raw total energy
-85.7320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
6.2663
Total magnetisation
11.9680
μB

Additional Information

Prototype ID

ABC2_7826_spg14

Decomposition

CsMnS2

Computed at

2022-04-15 04:57:16.510814

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: agm003620173).

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 agm003620173
data_agm003620173
_cell_length_a     9.79082
_cell_length_b     7.09379
_cell_length_c     7.08782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.31892
_cell_volume       485.78138
_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 0.81811 0.20364 0.95692 1.00000
  Cs2 Cs 0.18189 0.29636 0.45692 1.00000
  Cs3 Cs 0.18189 0.79636 0.04308 1.00000
  Cs4 Cs 0.81811 0.70364 0.54308 1.00000
  Mn1 Mn 0.41219 0.85599 0.58279 1.00000
  Mn2 Mn 0.58781 0.14401 0.41721 1.00000
  Mn3 Mn 0.58781 0.64401 0.08279 1.00000
  Mn4 Mn 0.41219 0.35599 0.91721 1.00000
  S1 S 0.19262 0.79443 0.54494 1.00000
  S2 S 0.80738 0.70557 0.04494 1.00000
  S3 S 0.80738 0.20557 0.45506 1.00000
  S4 S 0.19262 0.29443 0.95506 1.00000
  S5 S 0.52140 0.34702 0.19286 1.00000
  S6 S 0.52140 0.84702 0.30714 1.00000
  S7 S 0.47860 0.65298 0.80714 1.00000
  S8 S 0.47860 0.15298 0.69286 1.00000
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