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Rb2MnGaS4

Alexandria ALEX

Alex-ID: agm004769892 · Space group: Fddd (#70)

Basic Information

Formula
Rb2MnGaS4
Alex-ID
agm004769892
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
478.29
ų
Cell a
5.9278
Å
Cell b
7.6630
Å
Cell c
11.7964
Å
α angle
84.42
°
β angle
75.45
°
γ angle
67.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MnGaS4
Rb
4.00 · 25.0%
Mn
2.00 · 12.5%
Ga
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.2458
eV/atom
Corrected total energy
-81.2199
eV
Raw total energy
-75.9122
eV

Electronic Structure

Indirect band gap
0.0033
eV
Direct band gap
0.0270
eV
DOS at Fermi level
4.0040
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

Rb(MnS2)4 RbGaS2 Rb7(MnS2)5

Computed at

2023-01-30 21:50:16.748456

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: agm004769892).

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 agm004769892
data_agm004769892
_cell_length_a     5.92783
_cell_length_b     7.66300
_cell_length_c     11.79638
_cell_angle_alpha  84.42310
_cell_angle_beta   75.44812
_cell_angle_gamma  67.24555
_cell_volume       478.29369
_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 0.17795 0.00000 0.64409 1.00000
  Rb2 Rb 0.82205 0.00000 0.35591 1.00000
  Rb3 Rb 0.57205 0.50000 0.85591 1.00000
  Rb4 Rb 0.92795 0.50000 0.14409 1.00000
  Mn1 Mn 0.75000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  S1 S 0.29830 0.80572 0.09593 1.00000
  S2 S 0.19995 0.19428 0.90407 1.00000
  S3 S 0.89597 0.80572 0.90407 1.00000
  S4 S 0.60577 0.19428 0.09593 1.00000
  S5 S 0.45170 0.69428 0.40407 1.00000
  S6 S 0.55005 0.30572 0.59593 1.00000
  S7 S 0.85403 0.69428 0.59593 1.00000
  S8 S 0.14423 0.30572 0.40407 1.00000
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