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Ba14Au

Alexandria ALEX

Alex-ID: agm065984656 · Space group: R-3 (#148)

Basic Information

Formula
Ba14Au
Alex-ID
agm065984656
Elements
2
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
929.63
ų
Cell a
10.1616
Å
Cell b
10.1616
Å
Cell c
10.1616
Å
α angle
72.59
°
β angle
72.59
°
γ angle
72.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba14Au
Ba
14.00 · 93.3%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-31.5539
eV
Raw total energy
-31.5539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5518
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB14_2_spg148

Decomposition

Ba3Au Ba

Computed at

2025-01-03 23:52:51

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: agm065984656).

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 agm065984656
data_agm065984656
_cell_length_a     10.16156
_cell_length_b     10.16156
_cell_length_c     10.16156
_cell_angle_alpha  72.58889
_cell_angle_beta   72.58889
_cell_angle_gamma  72.58889
_cell_volume       929.62668
_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 0.32429 0.03648 0.89070 1.00000
  Ba2 Ba 0.10930 0.67571 0.96352 1.00000
  Ba3 Ba 0.96352 0.10930 0.67571 1.00000
  Ba4 Ba 0.25047 0.25047 0.25047 1.00000
  Ba5 Ba 0.74953 0.74953 0.74953 1.00000
  Ba6 Ba 0.03648 0.89070 0.32429 1.00000
  Ba7 Ba 0.89070 0.32429 0.03648 1.00000
  Ba8 Ba 0.67571 0.96352 0.10930 1.00000
  Ba9 Ba 0.53744 0.39408 0.82082 1.00000
  Ba10 Ba 0.17918 0.46256 0.60592 1.00000
  Ba11 Ba 0.60592 0.17918 0.46256 1.00000
  Ba12 Ba 0.39408 0.82082 0.53744 1.00000
  Ba13 Ba 0.82082 0.53744 0.39408 1.00000
  Ba14 Ba 0.46256 0.60592 0.17918 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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