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Ba2YAu2

Alexandria ALEX

Alex-ID: agm003027835 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2YAu2
Alex-ID
agm003027835
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
334.84
ų
Cell a
8.0733
Å
Cell b
8.0733
Å
Cell c
5.1372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2YAu2
Y
2.00 · 20.0%
Au
4.00 · 40.0%
Ba
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.5077
eV/atom
Corrected total energy
-38.8037
eV
Raw total energy
-38.8037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ba2Au YAu

Computed at

2017-02-05 13:47:32

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: agm003027835).

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 agm003027835
data_agm003027835
_cell_length_a     8.07334
_cell_length_b     8.07334
_cell_length_c     5.13719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.83565
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.35757 0.85757 0.00000 1.00000
  Au2 Au 0.85757 0.64243 0.00000 1.00000
  Au3 Au 0.64243 0.14243 0.00000 1.00000
  Au4 Au 0.14243 0.35757 0.00000 1.00000
  Ba1 Ba 0.16557 0.66557 0.50000 1.00000
  Ba2 Ba 0.66557 0.83443 0.50000 1.00000
  Ba3 Ba 0.83443 0.33443 0.50000 1.00000
  Ba4 Ba 0.33443 0.16557 0.50000 1.00000
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