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Rb2CrAuS4

Alexandria ALEX

Alex-ID: agm004769934 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2CrAuS4
Alex-ID
agm004769934
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
463.86
ų
Cell a
5.8107
Å
Cell b
7.3866
Å
Cell c
12.1083
Å
α angle
84.58
°
β angle
76.12
°
γ angle
66.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CrAuS4
Rb
4.00 · 25.0%
Cr
2.00 · 12.5%
Au
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.0648
eV/atom
Corrected total energy
-79.7274
eV
Raw total energy
-74.4197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.7693
Total magnetisation
1.9997
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Rb2CrS4 RbAuS CrS2

Computed at

2023-01-30 13:26:43.327154

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: agm004769934).

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 agm004769934
data_agm004769934
_cell_length_a     5.81069
_cell_length_b     7.38658
_cell_length_c     12.10835
_cell_angle_alpha  84.58453
_cell_angle_beta   76.11668
_cell_angle_gamma  66.83830
_cell_volume       463.85589
_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 0.18020 0.00000 0.63959 1.00000
  Rb2 Rb 0.81980 0.00000 0.36041 1.00000
  Rb3 Rb 0.56980 0.50000 0.86041 1.00000
  Rb4 Rb 0.93020 0.50000 0.13959 1.00000
  Cr1 Cr 0.75000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  S1 S 0.24625 0.80980 0.10796 1.00000
  S2 S 0.16401 0.19020 0.89204 1.00000
  S3 S 0.94395 0.80980 0.89204 1.00000
  S4 S 0.64579 0.19020 0.10796 1.00000
  S5 S 0.50375 0.69020 0.39204 1.00000
  S6 S 0.58599 0.30980 0.60796 1.00000
  S7 S 0.80605 0.69020 0.60796 1.00000
  S8 S 0.10421 0.30980 0.39204 1.00000
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