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Ba2Ag2Au

Alexandria ALEX

Alex-ID: agm003403239 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ag2Au
Alex-ID
agm003403239
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.33
ų
Cell a
4.7917
Å
Cell b
6.5614
Å
Cell c
11.5375
Å
α angle
85.50
°
β angle
78.01
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ag2Au
Ba
4.00 · 40.0%
Ag
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.4293
eV/atom
Corrected total energy
-29.9437
eV
Raw total energy
-29.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
5.9191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

BaAg2 BaAu

Computed at

2022-02-09 15:03:46.260310

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: agm003403239).

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 agm003403239
data_agm003403239
_cell_length_a     4.79167
_cell_length_b     6.56136
_cell_length_c     11.53749
_cell_angle_alpha  85.49699
_cell_angle_beta   78.01494
_cell_angle_gamma  68.58361
_cell_volume       330.32818
_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 0.69504 0.24905 0.36087 1.00000
  Ba2 Ba 0.91533 0.28230 0.88704 1.00000
  Ba3 Ba 0.30496 0.75095 0.63913 1.00000
  Ba4 Ba 0.08467 0.71770 0.11296 1.00000
  Ag1 Ag 0.04628 0.32637 0.58106 1.00000
  Ag2 Ag 0.62215 0.86782 0.88789 1.00000
  Ag3 Ag 0.95372 0.67363 0.41894 1.00000
  Ag4 Ag 0.37785 0.13218 0.11211 1.00000
  Au1 Au 0.58065 0.15654 0.68216 1.00000
  Au2 Au 0.41935 0.84346 0.31784 1.00000
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