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Rb2MnS3

Alexandria ALEX

Alex-ID: agm071127574 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Rb2MnS3
Alex-ID
agm071127574
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,650.76
ų
Cell a
11.8185
Å
Cell b
11.8185
Å
Cell c
11.8185
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MnS3
Rb
8.00 · 33.3%
Mn
4.00 · 16.7%
S
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2965
eV/atom
Formation energy
-0.9460
eV/atom
Corrected total energy
-116.6530
eV
Raw total energy
-108.6914
eV

Electronic Structure

Indirect band gap
0.7364
eV
Direct band gap
0.7461
eV
DOS at Fermi level
-1.4670
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3_6011_spg212

Decomposition

Rb3MnS4 Rb(MnS2)4 Rb7(MnS2)5

Computed at

2024-08-07 07:54:32.999165

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: agm071127574).

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 agm071127574
data_agm071127574
_cell_length_a     11.81846
_cell_length_b     11.81846
_cell_length_c     11.81846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1650.75538
_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 0.22635 0.22635 0.22635 1.00000
  Rb2 Rb 0.27365 0.77365 0.72635 1.00000
  Rb3 Rb 0.77365 0.72635 0.27365 1.00000
  Rb4 Rb 0.72635 0.27365 0.77365 1.00000
  Rb5 Rb 0.47635 0.97635 0.52365 1.00000
  Rb6 Rb 0.02365 0.02365 0.02365 1.00000
  Rb7 Rb 0.97635 0.52365 0.47635 1.00000
  Rb8 Rb 0.52365 0.47635 0.97635 1.00000
  Mn1 Mn 0.62500 0.62500 0.62500 1.00000
  Mn2 Mn 0.87500 0.37500 0.12500 1.00000
  Mn3 Mn 0.37500 0.12500 0.87500 1.00000
  Mn4 Mn 0.12500 0.87500 0.37500 1.00000
  S1 S 0.12500 0.74924 0.50076 1.00000
  S2 S 0.37500 0.25076 0.00076 1.00000
  S3 S 0.87500 0.24924 0.99924 1.00000
  S4 S 0.62500 0.75076 0.49924 1.00000
  S5 S 0.50076 0.12500 0.74924 1.00000
  S6 S 0.00076 0.37500 0.25076 1.00000
  S7 S 0.99924 0.87500 0.24924 1.00000
  S8 S 0.49924 0.62500 0.75076 1.00000
  S9 S 0.74924 0.50076 0.12500 1.00000
  S10 S 0.25076 0.00076 0.37500 1.00000
  S11 S 0.24924 0.99924 0.87500 1.00000
  S12 S 0.75076 0.49924 0.62500 1.00000
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