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Rb3GaAu3

Alexandria ALEX

Alex-ID: agm005901034 · Space group: C2/m (#12)

Basic Information

Formula
Rb3GaAu3
Alex-ID
agm005901034
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
484.05
ų
Cell a
4.8274
Å
Cell b
6.8929
Å
Cell c
15.7201
Å
α angle
85.79
°
β angle
81.17
°
γ angle
69.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3GaAu3
Rb
6.00 · 42.9%
Ga
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2806
eV/atom
Corrected total energy
-35.4569
eV
Raw total energy
-35.4569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0580
eV
DOS at Fermi level
5.6837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_556_spg12

Decomposition

RbGaAu RbAu

Computed at

2023-08-05 06:48:43.734808

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: agm005901034).

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 agm005901034
data_agm005901034
_cell_length_a     4.82744
_cell_length_b     6.89290
_cell_length_c     15.72011
_cell_angle_alpha  85.78793
_cell_angle_beta   81.16766
_cell_angle_gamma  69.50199
_cell_volume       484.04847
_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 0.51488 0.35763 0.61262 1.00000
  Rb2 Rb 0.48512 0.64237 0.38738 1.00000
  Rb3 Rb 0.24451 0.28520 0.22578 1.00000
  Rb4 Rb 0.75549 0.71480 0.77422 1.00000
  Rb5 Rb 0.40037 0.27860 0.92067 1.00000
  Rb6 Rb 0.59963 0.72140 0.07933 1.00000
  Ga1 Ga 0.76507 0.06837 0.40150 1.00000
  Ga2 Ga 0.23493 0.93163 0.59850 1.00000
  Au1 Au 0.80757 0.83497 0.54990 1.00000
  Au2 Au 0.19243 0.16503 0.45010 1.00000
  Au3 Au 0.09759 0.88467 0.92015 1.00000
  Au4 Au 0.90241 0.11533 0.07985 1.00000
  Au5 Au 0.92446 0.90309 0.24800 1.00000
  Au6 Au 0.07554 0.09691 0.75200 1.00000
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