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Ba6NaAu2

Alexandria ALEX

Alex-ID: agm005664059 · Space group: R32 (#155)

Basic Information

Formula
Ba6NaAu2
Alex-ID
agm005664059
Elements
3
Sites
9
Space group
R32 (#155)
Crystal system
trigonal
Volume
462.94
ų
Cell a
8.4753
Å
Cell b
8.4753
Å
Cell c
8.9064
Å
α angle
61.59
°
β angle
61.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6NaAu2
Ba
6.00 · 66.7%
Na
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-21.9988
eV
Raw total energy
-21.9988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9779
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1490_spg146

Decomposition

Ba3Au Ba3Na3Au

Computed at

2023-07-08 20:26:22.086352

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: agm005664059).

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 agm005664059
data_agm005664059
_cell_length_a     8.47535
_cell_length_b     8.47534
_cell_length_c     8.90637
_cell_angle_alpha  61.58838
_cell_angle_beta   61.58839
_cell_angle_gamma  60.00000
_cell_volume       462.93521
_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
  Ba1 Ba 0.44048 0.30069 0.38822 1.00000
  Ba2 Ba 0.30069 0.87060 0.38822 1.00000
  Ba3 Ba 0.87060 0.44048 0.38822 1.00000
  Ba4 Ba 0.37049 0.71976 0.88833 1.00000
  Ba5 Ba 0.71976 0.02142 0.88833 1.00000
  Ba6 Ba 0.02142 0.37049 0.88833 1.00000
  Na1 Na 0.86971 0.86971 0.39087 1.00000
  Au1 Au 0.30174 0.30174 0.09479 1.00000
  Au2 Au 0.43943 0.43943 0.68172 1.00000
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