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BaYGa2Au5

Alexandria ALEX

Alex-ID: agm005170241 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaYGa2Au5
Alex-ID
agm005170241
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.56
ų
Cell a
5.0520
Å
Cell b
5.0520
Å
Cell c
8.8768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaYGa2Au5
Ba
1.00 · 11.1%
Y
1.00 · 11.1%
Ga
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
-0.5046
eV/atom
Corrected total energy
-35.3723
eV
Raw total energy
-35.3723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

BaGa2Au3 YAu2

Computed at

2023-01-21 00:57:46.897680

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: agm005170241).

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 agm005170241
data_agm005170241
_cell_length_a     5.05202
_cell_length_b     5.05202
_cell_length_c     8.87680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.56188
_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 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.20941 1.00000
  Ga2 Ga 0.50000 0.50000 0.79059 1.00000
  Au1 Au 0.00000 0.50000 0.18130 1.00000
  Au2 Au 0.50000 0.00000 0.18130 1.00000
  Au3 Au 0.00000 0.50000 0.81870 1.00000
  Au4 Au 0.50000 0.00000 0.81870 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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