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Rb2CrCuS4

Alexandria ALEX

Alex-ID: agm017000214 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2CrCuS4
Alex-ID
agm017000214
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
439.74
ų
Cell a
13.6637
Å
Cell b
12.1807
Å
Cell c
7.3011
Å
α angle
85.17
°
β angle
62.66
°
γ angle
32.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrCuS4
Rb
4.00 · 25.0%
Cr
2.00 · 12.5%
Cu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1722
eV/atom
Corrected total energy
-83.2118
eV
Raw total energy
-77.9041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
8.8487
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

Rb2CrCuS4

Computed at

2024-09-13 13:06:35.347210

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: agm017000214).

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 agm017000214
data_agm017000214
_cell_length_a     13.66366
_cell_length_b     12.18066
_cell_length_c     7.30112
_cell_angle_alpha  85.16907
_cell_angle_beta   62.65998
_cell_angle_gamma  32.17095
_cell_volume       439.73631
_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 0.17791 0.17791 0.82209 1.00000
  Rb2 Rb 0.82209 0.82209 0.17791 1.00000
  Rb3 Rb 0.07209 0.07209 0.42791 1.00000
  Rb4 Rb 0.42791 0.42791 0.07209 1.00000
  Cr1 Cr 0.25000 0.25000 0.25000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.75000 0.75000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.08523 0.81104 0.73039 1.00000
  S2 S 0.37334 0.73039 0.81104 1.00000
  S3 S 0.73039 0.37334 0.08523 1.00000
  S4 S 0.81104 0.08523 0.37334 1.00000
  S5 S 0.16477 0.43896 0.51961 1.00000
  S6 S 0.87666 0.51961 0.43896 1.00000
  S7 S 0.51961 0.87666 0.16477 1.00000
  S8 S 0.43896 0.16477 0.87666 1.00000
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