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RbFeS2

Alexandria ALEX

Alex-ID: agm017692915 · Space group: Fddd (#70)

Basic Information

Formula
RbFeS2
Alex-ID
agm017692915
Elements
3
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
429.08
ų
Cell a
13.5174
Å
Cell b
11.9976
Å
Cell c
7.3073
Å
α angle
85.22
°
β angle
62.19
°
γ angle
32.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFeS2
Rb
4.00 · 25.0%
Fe
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.0908
eV/atom
Corrected total energy
-88.1937
eV
Raw total energy
-82.8860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
9.8669
Total magnetisation
10.3960
μB

Additional Information

Prototype ID

ABC2_675_spg70

Decomposition

RbFeS2

Computed at

2024-09-13 13:07:36.012255

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: agm017692915).

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 agm017692915
data_agm017692915
_cell_length_a     13.51743
_cell_length_b     11.99764
_cell_length_c     7.30727
_cell_angle_alpha  85.21756
_cell_angle_beta   62.18729
_cell_angle_gamma  32.59515
_cell_volume       429.07704
_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 0.82268 0.82268 0.17732 1.00000
  Rb2 Rb 0.17732 0.17732 0.82268 1.00000
  Rb3 Rb 0.42732 0.42732 0.07268 1.00000
  Rb4 Rb 0.07268 0.07268 0.42732 1.00000
  Fe1 Fe 0.75000 0.75000 0.75000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.25000 0.25000 0.25000 1.00000
  Fe4 Fe 0.00000 0.00000 0.00000 1.00000
  S1 S 0.39050 0.70962 0.79525 1.00000
  S2 S 0.10462 0.79525 0.70962 1.00000
  S3 S 0.79525 0.10462 0.39050 1.00000
  S4 S 0.70962 0.39050 0.10462 1.00000
  S5 S 0.85950 0.54038 0.45475 1.00000
  S6 S 0.14538 0.45475 0.54038 1.00000
  S7 S 0.45475 0.14538 0.85950 1.00000
  S8 S 0.54038 0.85950 0.14538 1.00000
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