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Ba5(NaAu)3

Alexandria ALEX

Alex-ID: agm005680128 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ba5(NaAu)3
Alex-ID
agm005680128
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
525.77
ų
Cell a
5.8016
Å
Cell b
10.2296
Å
Cell c
10.2296
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(NaAu)3
Ba
5.00 · 45.5%
Na
3.00 · 27.3%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-0.2782
eV/atom
Corrected total energy
-26.4631
eV
Raw total energy
-26.4631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

Ba2NaAu2 Ba2Au Ba3Na3Au

Computed at

2023-06-23 00:57:12.488872

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: agm005680128).

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 agm005680128
data_agm005680128
_cell_length_a     5.80164
_cell_length_b     10.22957
_cell_length_c     10.22957
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.77008
_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 0.50000 0.33333 0.66667 1.00000
  Ba2 Ba 0.50000 0.66667 0.33333 1.00000
  Ba3 Ba 0.50000 0.24729 0.24729 1.00000
  Ba4 Ba 0.50000 0.00000 0.75271 1.00000
  Ba5 Ba 0.50000 0.75271 0.00000 1.00000
  Na1 Na 0.00000 0.60322 0.60322 1.00000
  Na2 Na 0.00000 0.39678 1.00000 1.00000
  Na3 Na 0.00000 0.00000 0.39678 1.00000
  Au1 Au 0.50000 0.62687 0.62687 1.00000
  Au2 Au 0.50000 0.00000 0.37313 1.00000
  Au3 Au 0.50000 0.37313 1.00000 1.00000
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