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Rb3NaAu2

Alexandria ALEX

Alex-ID: agm003428811 · Space group: C2/m (#12)

Basic Information

Formula
Rb3NaAu2
Alex-ID
agm003428811
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
574.28
ų
Cell a
5.0812
Å
Cell b
10.1316
Å
Cell c
12.4497
Å
α angle
68.91
°
β angle
78.23
°
γ angle
75.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NaAu2
Rb
6.00 · 50.0%
Na
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.1751
eV/atom
Corrected total energy
-23.6537
eV
Raw total energy
-23.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
7.8175
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

Na2Au Rb5Au3 Rb

Computed at

2022-02-13 15:32:57.435142

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: agm003428811).

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 agm003428811
data_agm003428811
_cell_length_a     5.08118
_cell_length_b     10.13162
_cell_length_c     12.44967
_cell_angle_alpha  68.91470
_cell_angle_beta   78.22500
_cell_angle_gamma  75.47759
_cell_volume       574.27989
_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 0.04900 0.13225 0.76975 1.00000
  Rb2 Rb 0.95100 0.86775 0.23025 1.00000
  Rb3 Rb 0.66206 0.68059 0.99530 1.00000
  Rb4 Rb 0.33794 0.31941 0.00470 1.00000
  Rb5 Rb 0.77873 0.82601 0.61653 1.00000
  Rb6 Rb 0.22127 0.17399 0.38347 1.00000
  Na1 Na 0.43025 0.49017 0.64932 1.00000
  Na2 Na 0.56975 0.50983 0.35068 1.00000
  Au1 Au 0.86526 0.47285 0.79663 1.00000
  Au2 Au 0.13474 0.52715 0.20337 1.00000
  Au3 Au 0.60859 0.22262 0.56020 1.00000
  Au4 Au 0.39141 0.77738 0.43980 1.00000
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