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BaSiAu3

Alexandria ALEX

Alex-ID: agm078562006 · Space group: Imma (#74)

Basic Information

Formula
BaSiAu3
Alex-ID
agm078562006
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
232.90
ų
Cell a
11.5292
Å
Cell b
11.5292
Å
Cell c
11.5292
Å
α angle
157.24
°
β angle
156.85
°
γ angle
32.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSiAu3
Ba
2.00 · 20.0%
Si
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.5000
eV/atom
Corrected total energy
-39.3558
eV
Raw total energy
-39.3558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_573_spg12

Decomposition

BaSiAu3

Computed at

2025-01-10 04:49:54

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: agm078562006).

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 agm078562006
data_agm078562006
_cell_length_a     11.52920
_cell_length_b     11.52920
_cell_length_c     11.52920
_cell_angle_alpha  157.23536
_cell_angle_beta   156.85367
_cell_angle_gamma  32.68989
_cell_volume       232.89520
_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 0.33906 0.08906 0.25000 1.00000
  Ba2 Ba 0.66094 0.91094 0.75000 1.00000
  Si1 Si 0.90634 0.65634 0.25000 1.00000
  Si2 Si 0.09366 0.34366 0.75000 1.00000
  Au1 Au 0.54545 0.29545 0.25000 1.00000
  Au2 Au 0.45455 0.70455 0.75000 1.00000
  Au3 Au 0.79000 0.54000 0.25000 1.00000
  Au4 Au 0.21000 0.46000 0.75000 1.00000
  Au5 Au 0.04375 0.79375 0.25000 1.00000
  Au6 Au 0.95625 0.20625 0.75000 1.00000
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