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Rb2MnS3

Alexandria ALEX

Alex-ID: agm034113892 · Space group: P1 (#1)

Basic Information

Formula
Rb2MnS3
Alex-ID
agm034113892
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
410.32
ų
Cell a
6.8714
Å
Cell b
7.7228
Å
Cell c
9.1805
Å
α angle
65.18
°
β angle
69.89
°
γ angle
74.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MnS3
Rb
4.00 · 33.3%
Mn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-1.1855
eV/atom
Corrected total energy
-61.1995
eV
Raw total energy
-57.2187
eV

Electronic Structure

Indirect band gap
0.0612
eV
Direct band gap
0.1802
eV
DOS at Fermi level
3.4680
Total magnetisation
3.9995
μB

Additional Information

Prototype ID

AB2C3_262_spg12

Decomposition

Rb3MnS4 Rb(MnS2)4 Rb7(MnS2)5

Computed at

2025-04-14 09:31:08

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: agm034113892).

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 agm034113892
data_agm034113892
_cell_length_a     6.87137
_cell_length_b     7.72278
_cell_length_c     9.18046
_cell_angle_alpha  65.18343
_cell_angle_beta   69.89049
_cell_angle_gamma  74.03741
_cell_volume       410.31555
_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
  Rb1 Rb 0.96931 0.48548 0.50565 1.00000
  Rb2 Rb 0.61778 0.40010 0.23986 1.00000
  Rb3 Rb 0.29746 0.58194 0.78815 1.00000
  Rb4 Rb 0.66136 0.00909 0.02321 1.00000
  Mn1 Mn 0.77889 0.96020 0.62761 1.00000
  Mn2 Mn 0.13506 0.00468 0.38347 1.00000
  S1 S 0.06775 0.01890 0.63034 1.00000
  S2 S 0.21757 0.27098 0.19213 1.00000
  S3 S 0.54433 0.19403 0.66004 1.00000
  S4 S 0.36593 0.76142 0.36756 1.00000
  S5 S 0.72642 0.68767 0.82305 1.00000
  S6 S 0.84386 0.95388 0.37666 1.00000
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