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Rb2Mg(AuS2)2

Alexandria ALEX

Alex-ID: agm011481663 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Mg(AuS2)2
Alex-ID
agm011481663
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.72
ų
Cell a
9.5802
Å
Cell b
9.5802
Å
Cell c
7.5654
Å
α angle
67.25
°
β angle
67.25
°
γ angle
22.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg(AuS2)2
Rb
2.00 · 22.2%
Mg
1.00 · 11.1%
Au
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-0.9444
eV/atom
Corrected total energy
-35.0942
eV
Raw total energy
-32.4404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
1.1603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_82_spg12

Decomposition

Rb2S5 Rb4Au6S5 RbAuS MgS

Computed at

2024-05-29 19:49:45.313284

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: agm011481663).

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 agm011481663
data_agm011481663
_cell_length_a     9.58023
_cell_length_b     9.58023
_cell_length_c     7.56542
_cell_angle_alpha  67.25433
_cell_angle_beta   67.25433
_cell_angle_gamma  22.25687
_cell_volume       241.71610
_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 0.12628 0.12628 0.34496 1.00000
  Rb2 Rb 0.87372 0.87372 0.65504 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.64072 0.64072 0.79881 1.00000
  Au2 Au 0.35928 0.35928 0.20119 1.00000
  S1 S 0.20909 0.20909 0.84896 1.00000
  S2 S 0.79091 0.79091 0.15104 1.00000
  S3 S 0.52282 0.52282 0.74481 1.00000
  S4 S 0.47718 0.47718 0.25519 1.00000
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