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Rb12NaAu7

Alexandria ALEX

Alex-ID: agm005777645 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb12NaAu7
Alex-ID
agm005777645
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
970.72
ų
Cell a
7.0832
Å
Cell b
12.7992
Å
Cell c
12.7992
Å
α angle
116.68
°
β angle
100.63
°
γ angle
100.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12NaAu7
Rb
12.00 · 60.0%
Na
1.00 · 5.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.1782
eV/atom
Corrected total energy
-39.4351
eV
Raw total energy
-39.4351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2468
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7C12_28_spg148

Decomposition

Na2Au Rb5Au3 Rb

Computed at

2023-07-16 03:03:09.090468

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: agm005777645).

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 agm005777645
data_agm005777645
_cell_length_a     7.08322
_cell_length_b     12.79925
_cell_length_c     12.79925
_cell_angle_alpha  116.67675
_cell_angle_beta   100.63021
_cell_angle_gamma  100.63022
_cell_volume       970.72075
_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 0.23668 0.52895 0.14371 1.00000
  Rb2 Rb 0.90703 0.14371 0.61476 1.00000
  Rb3 Rb 0.63545 0.79172 0.07494 1.00000
  Rb4 Rb 0.43950 0.07494 0.28322 1.00000
  Rb5 Rb 0.29227 0.38524 0.52895 1.00000
  Rb6 Rb 0.15627 0.71678 0.79172 1.00000
  Rb7 Rb 0.84373 0.28322 0.20828 1.00000
  Rb8 Rb 0.70773 0.61476 0.47105 1.00000
  Rb9 Rb 0.56050 0.92506 0.71678 1.00000
  Rb10 Rb 0.36455 0.20828 0.92506 1.00000
  Rb11 Rb 0.09297 0.85629 0.38524 1.00000
  Rb12 Rb 0.76332 0.47105 0.85629 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.12072 0.76546 0.07899 1.00000
  Au2 Au 0.95827 0.07899 0.31353 1.00000
  Au3 Au 0.64475 0.68647 0.76546 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.35525 0.31353 0.23454 1.00000
  Au6 Au 0.04173 0.92101 0.68647 1.00000
  Au7 Au 0.87928 0.23454 0.92101 1.00000
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