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Rb2Mn3S4

Alexandria ALEX

Alex-ID: agm002237481 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Mn3S4
Alex-ID
agm002237481
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
218.86
ų
Cell a
5.8374
Å
Cell b
5.8364
Å
Cell c
7.9048
Å
α angle
101.08
°
β angle
101.08
°
γ angle
118.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mn3S4
S
4.00 · 44.4%
Mn
3.00 · 33.3%
Rb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-1.0270
eV/atom
Corrected total energy
-55.1970
eV
Raw total energy
-52.5431
eV

Electronic Structure

Indirect band gap
0.0161
eV
Direct band gap
0.2149
eV
DOS at Fermi level
0.7420
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B3C4_36_spg69

Decomposition

RbMn2S3 Rb(MnS)3 Rb7(MnS2)5

Computed at

2018-07-08 23:40:46

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: agm002237481).

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 agm002237481
data_agm002237481
_cell_length_a     5.83736
_cell_length_b     5.83641
_cell_length_c     7.90483
_cell_angle_alpha  101.07703
_cell_angle_beta   101.08478
_cell_angle_gamma  118.67496
_cell_volume       218.86018
_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
  S1 S 0.72441 0.06046 0.78505 1.00000
  S2 S 0.27559 0.93954 0.21495 1.00000
  S3 S 0.93952 0.27555 0.21495 1.00000
  S4 S 0.06048 0.72445 0.78505 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.33366 0.33367 0.66742 1.00000
  Rb2 Rb 0.66634 0.66633 0.33258 1.00000
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