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Ba9Au2O

Alexandria ALEX

Alex-ID: agm101263295 · Space group: Cm (#8)

Basic Information

Formula
Ba9Au2O
Alex-ID
agm101263295
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
614.16
ų
Cell a
4.4824
Å
Cell b
12.1955
Å
Cell c
12.3792
Å
α angle
112.29
°
β angle
79.59
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba9Au2O
Ba
9.00 · 75.0%
Au
2.00 · 16.7%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.7002
eV/atom
Corrected total energy
-37.2204
eV
Raw total energy
-36.5182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
12.7264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_495_spg1

Decomposition

Ba3Au Ba BaO

Computed at

2025-05-20 14:53:32

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: agm101263295).

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 agm101263295
data_agm101263295
_cell_length_a     4.48240
_cell_length_b     12.19550
_cell_length_c     12.37922
_cell_angle_alpha  112.29397
_cell_angle_beta   79.59277
_cell_angle_gamma  90.09603
_cell_volume       614.16279
_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 0.64245 0.78803 0.13523 1.00000
  Ba2 Ba 0.30170 0.47140 0.80992 1.00000
  Ba3 Ba 0.98157 0.47708 0.45404 1.00000
  Ba4 Ba 0.64284 0.43434 0.12977 1.00000
  Ba5 Ba 0.17449 0.05383 0.07094 1.00000
  Ba6 Ba 0.48612 0.15278 0.43764 1.00000
  Ba7 Ba 0.80400 0.79867 0.80862 1.00000
  Ba8 Ba 0.83017 0.13126 0.75706 1.00000
  Ba9 Ba 0.47143 0.80194 0.47817 1.00000
  Au1 Au 0.07346 0.64443 0.27183 1.00000
  Au2 Au 0.89539 0.31544 0.62049 1.00000
  O1 O 0.69638 0.93080 0.02629 1.00000
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