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RbNa(AuCl2)2

Alexandria ALEX

Alex-ID: agm011694367 · Space group: I222 (#23)

Basic Information

Formula
RbNa(AuCl2)2
Alex-ID
agm011694367
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
254.38
ų
Cell a
6.9679
Å
Cell b
6.9679
Å
Cell c
6.9679
Å
α angle
119.25
°
β angle
106.88
°
γ angle
102.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa(AuCl2)2
Rb
1.00 · 12.5%
Na
1.00 · 12.5%
Au
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-1.3525
eV/atom
Corrected total energy
-24.6767
eV
Raw total energy
-24.6767
eV

Electronic Structure

Indirect band gap
2.5397
eV
Direct band gap
3.1522
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_359_spg1

Decomposition

NaAuCl3 RbCl Au

Computed at

2025-03-01 08:13:19

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: agm011694367).

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 agm011694367
data_agm011694367
_cell_length_a     6.96786
_cell_length_b     6.96786
_cell_length_c     6.96786
_cell_angle_alpha  119.24590
_cell_angle_beta   106.87570
_cell_angle_gamma  102.77628
_cell_volume       254.37663
_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 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.82485 0.32485 0.50000 1.00000
  Au2 Au 0.17515 0.67515 0.50000 1.00000
  Cl1 Cl 0.64187 0.57260 0.59028 1.00000
  Cl2 Cl 0.35813 0.94841 0.93074 1.00000
  Cl3 Cl 0.98232 0.05159 0.40972 1.00000
  Cl4 Cl 0.01768 0.42740 0.06926 1.00000
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