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BaAu2

Alexandria ALEX

Alex-ID: agm005463307 · Space group: Cm (#8)

Basic Information

Formula
BaAu2
Alex-ID
agm005463307
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
180.75
ų
Cell a
6.0713
Å
Cell b
6.0713
Å
Cell c
6.8488
Å
α angle
80.49
°
β angle
80.49
°
γ angle
46.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAu2
Ba
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.6070
eV/atom
Corrected total energy
-20.5969
eV
Raw total energy
-20.5969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
0.8688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_48_spg8

Decomposition

BaAu2

Computed at

2023-03-18 06:37:30.876245

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: agm005463307).

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 agm005463307
data_agm005463307
_cell_length_a     6.07133
_cell_length_b     6.07133
_cell_length_c     6.84876
_cell_angle_alpha  80.48685
_cell_angle_beta   80.48685
_cell_angle_gamma  46.70966
_cell_volume       180.75482
_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 0.03948 0.03948 0.51684 1.00000
  Ba2 Ba 0.69738 0.69738 0.97144 1.00000
  Au1 Au 0.98484 0.98484 0.04045 1.00000
  Au2 Au 0.75220 0.75220 0.43940 1.00000
  Au3 Au 0.31849 0.31849 0.64817 1.00000
  Au4 Au 0.37428 0.37428 0.21704 1.00000
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