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Ba3Ag3Au

Alexandria ALEX

Alex-ID: agm044713081 · Space group: Imm2 (#44)

Basic Information

Formula
Ba3Ag3Au
Alex-ID
agm044713081
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
239.78
ų
Cell a
11.2931
Å
Cell b
11.2931
Å
Cell c
11.2931
Å
α angle
156.88
°
β angle
154.89
°
γ angle
34.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ag3Au
Ba
3.00 · 42.9%
Ag
3.00 · 42.9%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.3806
eV/atom
Corrected total energy
-20.2638
eV
Raw total energy
-20.2638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
4.7119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_585_spg8

Decomposition

BaAg BaAg2 BaAu

Computed at

2025-06-08 11:41:28

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: agm044713081).

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 agm044713081
data_agm044713081
_cell_length_a     11.29310
_cell_length_b     11.29310
_cell_length_c     11.29310
_cell_angle_alpha  156.87580
_cell_angle_beta   154.88969
_cell_angle_gamma  34.39649
_cell_volume       239.78097
_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 0.18064 0.18064 0.00000 1.00000
  Ba2 Ba 0.81652 0.81652 0.00000 1.00000
  Ba3 Ba 0.50285 0.00285 0.50000 1.00000
  Ag1 Ag 0.36269 0.36269 0.00000 1.00000
  Ag2 Ag 0.63894 0.63894 0.00000 1.00000
  Ag3 Ag 0.93486 0.43486 0.50000 1.00000
  Au1 Au 0.06551 0.56551 0.50000 1.00000
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