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Ba2Al(PbAu2)2

Alexandria ALEX

Alex-ID: agm004569152 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Al(PbAu2)2
Alex-ID
agm004569152
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.55
ų
Cell a
7.0085
Å
Cell b
7.0085
Å
Cell c
7.0085
Å
α angle
93.10
°
β angle
118.23
°
γ angle
118.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Al(PbAu2)2
Ba
2.00 · 22.2%
Al
1.00 · 11.1%
Pb
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.4581
eV/atom
Corrected total energy
-32.2404
eV
Raw total energy
-32.2404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

BaAl2Au3 Ba3Pb7Au4 BaAu2 Ba(PbAu)2

Computed at

2022-06-19 09:53:20.493113

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: agm004569152).

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 agm004569152
data_agm004569152
_cell_length_a     7.00846
_cell_length_b     7.00846
_cell_length_c     7.00846
_cell_angle_alpha  93.09944
_cell_angle_beta   118.22697
_cell_angle_gamma  118.22697
_cell_volume       249.54619
_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 0.50000 0.75000 0.25000 1.00000
  Ba2 Ba 0.50000 0.25000 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.67638 0.67638 1.00000
  Pb2 Pb 1.00000 0.32362 0.32362 1.00000
  Au1 Au 0.00000 0.74858 0.25142 1.00000
  Au2 Au 0.49716 0.74858 0.74858 1.00000
  Au3 Au 0.00000 0.25142 0.74858 1.00000
  Au4 Au 0.50284 0.25142 0.25142 1.00000
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