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Ba6AuN2

Alexandria ALEX

Alex-ID: agm003496604 · Space group: C2/m (#12)

Basic Information

Formula
Ba6AuN2
Alex-ID
agm003496604
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.15
ų
Cell a
5.1134
Å
Cell b
8.0653
Å
Cell c
10.4533
Å
α angle
107.34
°
β angle
90.00
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6AuN2
Ba
6.00 · 66.7%
Au
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.4719
eV/atom
Corrected total energy
-34.9659
eV
Raw total energy
-34.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_297_spg12

Decomposition

Ba2Au Ba2N

Computed at

2022-03-10 08:57:08.847814

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: agm003496604).

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 agm003496604
data_agm003496604
_cell_length_a     5.11339
_cell_length_b     8.06532
_cell_length_c     10.45326
_cell_angle_alpha  107.34177
_cell_angle_beta   90.00000
_cell_angle_gamma  108.48150
_cell_volume       388.15282
_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 0.92169 0.84337 0.76954 1.00000
  Ba2 Ba 0.68329 0.36657 0.04305 1.00000
  Ba3 Ba 0.31671 0.63343 0.95695 1.00000
  Ba4 Ba 0.64648 0.29296 0.63028 1.00000
  Ba5 Ba 0.35352 0.70704 0.36972 1.00000
  Ba6 Ba 0.07831 0.15663 0.23046 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  N1 N 0.77843 0.55686 0.85218 1.00000
  N2 N 0.22157 0.44314 0.14782 1.00000
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