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Rb2InGaAu2

Alexandria ALEX

Alex-ID: agm004750776 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb2InGaAu2
Alex-ID
agm004750776
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
382.69
ų
Cell a
6.9322
Å
Cell b
7.0493
Å
Cell c
9.2609
Å
α angle
112.37
°
β angle
111.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2InGaAu2
Rb
4.00 · 33.3%
In
2.00 · 16.7%
Ga
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.2660
eV/atom
Corrected total energy
-31.7695
eV
Raw total energy
-31.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
2.1283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_34_spg72

Decomposition

RbGaAu Rb3In2Au3 Rb3(InAu)4 Rb8In11

Computed at

2022-07-11 22:32:44.986498

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: agm004750776).

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 agm004750776
data_agm004750776
_cell_length_a     6.93216
_cell_length_b     7.04931
_cell_length_c     9.26092
_cell_angle_alpha  112.37050
_cell_angle_beta   111.97917
_cell_angle_gamma  90.00000
_cell_volume       382.68706
_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 0.67826 0.92001 0.35653 1.00000
  Rb2 Rb 0.17826 0.43652 0.35653 1.00000
  Rb3 Rb 0.82174 0.56348 0.64347 1.00000
  Rb4 Rb 0.32174 0.07999 0.64347 1.00000
  In1 In 0.25000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.00000 0.00000 1.00000
  Ga1 Ga 0.75000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.50000 0.00000 1.00000
  Au1 Au 0.42093 0.64985 0.84187 1.00000
  Au2 Au 0.57907 0.35015 0.15813 1.00000
  Au3 Au 0.07907 0.80799 0.15813 1.00000
  Au4 Au 0.92093 0.19201 0.84187 1.00000
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