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Rb2Fe3S4

Alexandria ALEX

Alex-ID: agm002182707 · Space group: Fmmm (#69)

Basic Information

Formula
Rb2Fe3S4
Alex-ID
agm002182707
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
208.08
ų
Cell a
5.6406
Å
Cell b
5.6406
Å
Cell c
7.9884
Å
α angle
100.59
°
β angle
100.59
°
γ angle
118.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Fe3S4
S
4.00 · 44.4%
Fe
3.00 · 33.3%
Rb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.9036
eV/atom
Corrected total energy
-51.9657
eV
Raw total energy
-49.3119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
7.7368
Total magnetisation
5.9965
μB

Additional Information

Prototype ID

A2B3C4_36_spg69

Decomposition

Rb(FeS)4 Rb3FeS3 RbFeS2

Computed at

2023-03-26 23:06:01.178846

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: agm002182707).

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 agm002182707
data_agm002182707
_cell_length_a     5.64056
_cell_length_b     5.64056
_cell_length_c     7.98835
_cell_angle_alpha  100.59212
_cell_angle_beta   100.59212
_cell_angle_gamma  118.64273
_cell_volume       208.07602
_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 0.72824 0.06487 0.79311 1.00000
  S2 S 0.27176 0.93513 0.20689 1.00000
  S3 S 0.93513 0.27176 0.20689 1.00000
  S4 S 0.06487 0.72824 0.79311 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.33693 0.33693 0.67387 1.00000
  Rb2 Rb 0.66307 0.66307 0.32613 1.00000
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