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Rb3CrS3

Alexandria ALEX

Alex-ID: agm045306385 · Space group: C2/m (#12)

Basic Information

Formula
Rb3CrS3
Alex-ID
agm045306385
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.63
ų
Cell a
7.9429
Å
Cell b
7.9429
Å
Cell c
7.9687
Å
α angle
82.64
°
β angle
82.64
°
γ angle
112.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3CrS3
Rb
6.00 · 42.9%
Cr
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.2602
eV/atom
Corrected total energy
-67.4597
eV
Raw total energy
-63.4790
eV

Electronic Structure

Indirect band gap
0.1556
eV
Direct band gap
0.3240
eV
DOS at Fermi level
1.8309
Total magnetisation
6.0005
μB

Additional Information

Prototype ID

AB3C3_72_spg2

Decomposition

Rb4CrS4 Cr

Computed at

2024-11-01 08:24:24.945493

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: agm045306385).

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 agm045306385
data_agm045306385
_cell_length_a     7.94288
_cell_length_b     7.94288
_cell_length_c     7.96874
_cell_angle_alpha  82.63686
_cell_angle_beta   82.63686
_cell_angle_gamma  112.86295
_cell_volume       450.63131
_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 0.61438 0.61438 0.64582 1.00000
  Rb2 Rb 0.81879 0.18121 0.50000 1.00000
  Rb3 Rb 0.18121 0.81879 0.50000 1.00000
  Rb4 Rb 0.73900 0.26100 0.00000 1.00000
  Rb5 Rb 0.26100 0.73900 0.00000 1.00000
  Rb6 Rb 0.38562 0.38562 0.35418 1.00000
  Cr1 Cr 0.84590 0.84590 0.13929 1.00000
  Cr2 Cr 0.15410 0.15410 0.86071 1.00000
  S1 S 0.89562 0.89562 0.84199 1.00000
  S2 S 0.57736 0.84925 0.27200 1.00000
  S3 S 0.84925 0.57736 0.27200 1.00000
  S4 S 0.42264 0.15075 0.72800 1.00000
  S5 S 0.15075 0.42264 0.72800 1.00000
  S6 S 0.10438 0.10438 0.15801 1.00000
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