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Rb(CrS2)2

Alexandria ALEX

Alex-ID: agm005253148 · Space group: Fd-3m (#227)

Basic Information

Formula
Rb(CrS2)2
Alex-ID
agm005253148
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
327.01
ų
Cell a
7.7332
Å
Cell b
7.7332
Å
Cell c
7.7332
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CrS2)2
Rb
2.00 · 14.3%
Cr
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3052
eV/atom
Formation energy
-0.9117
eV/atom
Corrected total energy
-86.2123
eV
Raw total energy
-80.9046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8726
Total magnetisation
9.9731
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Rb(CrS2)2

Computed at

2023-05-06 20:41:46.979855

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: agm005253148).

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 agm005253148
data_agm005253148
_cell_length_a     7.73320
_cell_length_b     7.73320
_cell_length_c     7.73320
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       327.01104
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.25000 0.25000 0.25000 1.00000
  Cr1 Cr 0.62500 0.62500 0.62500 1.00000
  Cr2 Cr 0.62500 0.12500 0.62500 1.00000
  Cr3 Cr 0.62500 0.62500 0.12500 1.00000
  Cr4 Cr 0.12500 0.62500 0.62500 1.00000
  S1 S 0.84671 0.84671 0.84671 1.00000
  S2 S 0.40329 0.79013 0.40329 1.00000
  S3 S 0.79013 0.40329 0.40329 1.00000
  S4 S 0.40329 0.40329 0.79013 1.00000
  S5 S 0.45987 0.84671 0.84671 1.00000
  S6 S 0.84671 0.84671 0.45987 1.00000
  S7 S 0.40329 0.40329 0.40329 1.00000
  S8 S 0.84671 0.45987 0.84671 1.00000
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