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Rb2Hg(AuS)4

Alexandria ALEX

Alex-ID: agm020066332 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb2Hg(AuS)4
Alex-ID
agm020066332
Elements
4
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
606.92
ų
Cell a
7.2318
Å
Cell b
9.9954
Å
Cell c
10.0126
Å
α angle
68.50
°
β angle
69.05
°
γ angle
68.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg(AuS)4
Rb
4.00 · 18.2%
Hg
2.00 · 9.1%
Au
8.00 · 36.4%
S
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.7251
eV/atom
Corrected total energy
-79.7821
eV
Raw total energy
-74.4744
eV

Electronic Structure

Indirect band gap
1.5661
eV
Direct band gap
1.5728
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_19_spg72

Decomposition

Rb4Au6S5 RbAu3S2 Rb2Hg6S7

Computed at

2025-01-03 14:31:00

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: agm020066332).

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 agm020066332
data_agm020066332
_cell_length_a     7.23176
_cell_length_b     9.99540
_cell_length_c     10.01264
_cell_angle_alpha  68.50204
_cell_angle_beta   69.05270
_cell_angle_gamma  68.97647
_cell_volume       606.91594
_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 0.83576 0.15050 0.84909 1.00000
  Rb2 Rb 0.33601 0.34886 0.65044 1.00000
  Rb3 Rb 0.66399 0.65114 0.34956 1.00000
  Rb4 Rb 0.16424 0.84950 0.15091 1.00000
  Hg1 Hg 0.75127 0.25093 0.24914 1.00000
  Hg2 Hg 0.24873 0.74907 0.75086 1.00000
  Au1 Au 0.64290 0.85638 0.85688 1.00000
  Au2 Au 0.35710 0.14362 0.14312 1.00000
  Au3 Au 0.50000 0.00000 0.50000 1.00000
  Au4 Au 0.14455 0.35699 0.35633 1.00000
  Au5 Au 0.85545 0.64301 0.64367 1.00000
  Au6 Au 0.00000 0.50000 0.00000 1.00000
  Au7 Au 0.50000 0.50000 0.00000 1.00000
  Au8 Au 0.00000 0.00000 0.50000 1.00000
  S1 S 0.90801 0.75534 0.97550 1.00000
  S2 S 0.40955 0.47562 0.25469 1.00000
  S3 S 0.63871 0.02548 0.24521 1.00000
  S4 S 0.09199 0.24466 0.02450 1.00000
  S5 S 0.59045 0.52438 0.74531 1.00000
  S6 S 0.86255 0.25548 0.47460 1.00000
  S7 S 0.13745 0.74452 0.52540 1.00000
  S8 S 0.36129 0.97452 0.75479 1.00000
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