Rb5(CrS3)2

Alexandria ALEX

Alex-ID: agm005673453 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb5(CrS3)2

Alex-ID

agm005673453

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

860.40

Å³

Cell a

7.6045

Cell b

7.6045

Cell c

16.8559

α angle

79.43

β angle

79.43

γ angle

64.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb5(CrS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0031

eV/atom

Formation energy

-1.2824

eV/atom

Corrected total energy

-131.0414

Raw total energy

-123.0799

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0090

DOS at Fermi level

16.7891

Total magnetisation

5.9927

μB

Additional Information

Prototype ID

A2B5C6_132_spg15

Decomposition

Rb4CrS4 RbCr3S5 Cr

Computed at

2023-06-21 00:03:57.596697

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: agm005673453).

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 agm005673453
data_agm005673453
_cell_length_a     7.60447
_cell_length_b     7.60447
_cell_length_c     16.85594
_cell_angle_alpha  79.43273
_cell_angle_beta   79.43272
_cell_angle_gamma  64.72385
_cell_volume       860.39817
_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 0.67473 0.19434 0.99799 1.00000
  Rb2 Rb 0.80566 0.32527 0.50201 1.00000
  Rb3 Rb 0.32527 0.80566 0.00201 1.00000
  Rb4 Rb 0.19434 0.67473 0.49799 1.00000
  Rb5 Rb 0.76640 0.91772 0.72080 1.00000
  Rb6 Rb 0.08228 0.23360 0.77920 1.00000
  Rb7 Rb 0.23360 0.08228 0.27920 1.00000
  Rb8 Rb 0.91772 0.76640 0.22080 1.00000
  Rb9 Rb 0.39083 0.60917 0.75000 1.00000
  Rb10 Rb 0.60917 0.39083 0.25000 1.00000
  Cr1 Cr 0.38376 0.07615 0.56640 1.00000
  Cr2 Cr 0.92385 0.61624 0.93360 1.00000
  Cr3 Cr 0.61624 0.92385 0.43360 1.00000
  Cr4 Cr 0.07615 0.38376 0.06640 1.00000
  S1 S 0.13900 0.00388 0.62347 1.00000
  S2 S 0.99612 0.86100 0.87653 1.00000
  S3 S 0.86100 0.99612 0.37653 1.00000
  S4 S 0.00388 0.13900 0.12347 1.00000
  S5 S 0.41320 0.28312 0.63299 1.00000
  S6 S 0.71688 0.58680 0.86701 1.00000
  S7 S 0.58680 0.71688 0.36701 1.00000
  S8 S 0.28312 0.41320 0.13299 1.00000
  S9 S 0.65430 0.79628 0.56300 1.00000
  S10 S 0.20372 0.34570 0.93700 1.00000
  S11 S 0.34570 0.20372 0.43700 1.00000
  S12 S 0.79628 0.65430 0.06300 1.00000

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