Rb5(FeS3)2

Alexandria ALEX

Alex-ID: agm005673460 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb5(FeS3)2

Alex-ID

agm005673460

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

867.64

Å³

Cell a

7.6935

Cell b

7.6935

Cell c

16.5917

α angle

80.02

β angle

80.02

γ angle

64.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb5(FeS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.1742

eV/atom

Corrected total energy

-123.5848

Raw total energy

-115.6233

Electronic Structure

Indirect band gap

0.0354

Direct band gap

0.0354

DOS at Fermi level

5.2473

Total magnetisation

14.0283

μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

Rb5(FeS3)2

Computed at

2023-06-20 23:25:41.020848

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: agm005673460).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673460
data_agm005673460
_cell_length_a     7.69348
_cell_length_b     7.69348
_cell_length_c     16.59169
_cell_angle_alpha  80.01513
_cell_angle_beta   80.01513
_cell_angle_gamma  64.51073
_cell_volume       867.63728
_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 0.67748 0.21097 0.99657 1.00000
  Rb2 Rb 0.78903 0.32252 0.50343 1.00000
  Rb3 Rb 0.32252 0.78903 0.00343 1.00000
  Rb4 Rb 0.21097 0.67748 0.49657 1.00000
  Rb5 Rb 0.76618 0.91899 0.72009 1.00000
  Rb6 Rb 0.08101 0.23382 0.77991 1.00000
  Rb7 Rb 0.23382 0.08101 0.27991 1.00000
  Rb8 Rb 0.91899 0.76618 0.22009 1.00000
  Rb9 Rb 0.38093 0.61907 0.75000 1.00000
  Rb10 Rb 0.61907 0.38093 0.25000 1.00000
  Fe1 Fe 0.37740 0.07986 0.56765 1.00000
  Fe2 Fe 0.92014 0.62260 0.93235 1.00000
  Fe3 Fe 0.62260 0.92014 0.43235 1.00000
  Fe4 Fe 0.07986 0.37740 0.06765 1.00000
  S1 S 0.13252 0.00844 0.62099 1.00000
  S2 S 0.99156 0.86748 0.87901 1.00000
  S3 S 0.86748 0.99156 0.37901 1.00000
  S4 S 0.00844 0.13252 0.12099 1.00000
  S5 S 0.40997 0.28678 0.63481 1.00000
  S6 S 0.71322 0.59003 0.86519 1.00000
  S7 S 0.59003 0.71322 0.36519 1.00000
  S8 S 0.28678 0.40997 0.13481 1.00000
  S9 S 0.62849 0.79554 0.56245 1.00000
  S10 S 0.20446 0.37151 0.93755 1.00000
  S11 S 0.37151 0.20446 0.43755 1.00000
  S12 S 0.79554 0.62849 0.06245 1.00000

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