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Ba8AuO2

Alexandria ALEX

Alex-ID: agm005960581 · Space group: C2/m (#12)

Basic Information

Formula
Ba8AuO2
Alex-ID
agm005960581
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
572.29
ų
Cell a
7.6022
Å
Cell b
9.1599
Å
Cell c
9.1599
Å
α angle
64.03
°
β angle
86.89
°
γ angle
86.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8AuO2
Ba
8.00 · 72.7%
Au
1.00 · 9.1%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.1519
eV/atom
Corrected total energy
-41.2464
eV
Raw total energy
-39.8418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
10.6610
Total magnetisation
0.7876
μB

Additional Information

Prototype ID

AB2C8_331_spg12

Decomposition

Ba3Au Ba BaO

Computed at

2023-09-28 03:01:07

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: agm005960581).

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 agm005960581
data_agm005960581
_cell_length_a     7.60222
_cell_length_b     9.15988
_cell_length_c     9.15988
_cell_angle_alpha  64.03395
_cell_angle_beta   86.88697
_cell_angle_gamma  86.88697
_cell_volume       572.28543
_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 0.76104 0.68008 0.10827 1.00000
  Ba2 Ba 0.76104 0.10827 0.68008 1.00000
  Ba3 Ba 0.23896 0.31992 0.89173 1.00000
  Ba4 Ba 0.74208 0.66195 0.66195 1.00000
  Ba5 Ba 0.23896 0.89173 0.31992 1.00000
  Ba6 Ba 0.69118 0.16223 0.16223 1.00000
  Ba7 Ba 0.30882 0.83777 0.83777 1.00000
  Ba8 Ba 0.25792 0.33805 0.33805 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  O1 O 0.35134 0.18143 0.18143 1.00000
  O2 O 0.64866 0.81857 0.81857 1.00000
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