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Rb2Mg3S4

Alexandria ALEX

Alex-ID: agm077640306 · Space group: Ibam (#72)

Basic Information

Formula
Rb2Mg3S4
Alex-ID
agm077640306
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
489.24
ų
Cell a
9.5479
Å
Cell b
9.5479
Å
Cell c
9.5479
Å
α angle
142.71
°
β angle
106.51
°
γ angle
85.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg3S4
Rb
4.00 · 22.2%
Mg
6.00 · 33.3%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6611
eV/atom
Corrected total energy
-76.3572
eV
Raw total energy
-71.0495
eV

Electronic Structure

Indirect band gap
3.1276
eV
Direct band gap
3.2194
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_0_spg72

Decomposition

Rb2Mg3S4

Computed at

2025-01-09 17:54:28

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: agm077640306).

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 agm077640306
data_agm077640306
_cell_length_a     9.54786
_cell_length_b     9.54786
_cell_length_c     9.54786
_cell_angle_alpha  142.71409
_cell_angle_beta   106.50910
_cell_angle_gamma  85.42350
_cell_volume       489.24411
_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 0.62108 0.74393 0.36501 1.00000
  Rb2 Rb 0.37892 0.25607 0.63499 1.00000
  Rb3 Rb 0.87892 0.24393 0.12284 1.00000
  Rb4 Rb 0.12108 0.75607 0.87716 1.00000
  Mg1 Mg 0.97377 0.75000 0.22377 1.00000
  Mg2 Mg 0.02623 0.25000 0.77623 1.00000
  Mg3 Mg 0.52623 0.75000 0.77623 1.00000
  Mg4 Mg 0.47377 0.25000 0.22377 1.00000
  Mg5 Mg 0.25000 0.75000 0.50000 1.00000
  Mg6 Mg 0.75000 0.25000 0.50000 1.00000
  S1 S 0.98487 0.13326 0.41876 1.00000
  S2 S 0.01513 0.86674 0.58124 1.00000
  S3 S 0.71449 0.56610 0.58124 1.00000
  S4 S 0.28551 0.43390 0.41876 1.00000
  S5 S 0.51513 0.93390 0.14839 1.00000
  S6 S 0.48487 0.06610 0.85161 1.00000
  S7 S 0.78551 0.36674 0.85161 1.00000
  S8 S 0.21449 0.63326 0.14839 1.00000
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