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BaPb2Au3

Alexandria ALEX

Alex-ID: agm020272213 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaPb2Au3
Alex-ID
agm020272213
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
328.94
ų
Cell a
5.2452
Å
Cell b
5.2452
Å
Cell c
13.8060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPb2Au3
Ba
2.00 · 16.7%
Pb
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.3631
eV/atom
Corrected total energy
-42.7004
eV
Raw total energy
-42.7004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4598_spg15

Decomposition

Pb2Au BaAu2

Computed at

2025-04-13 12:51:26

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: agm020272213).

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 agm020272213
data_agm020272213
_cell_length_a     5.24519
_cell_length_b     5.24519
_cell_length_c     13.80595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       328.94215
_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 0.25000 1.00000
  Ba2 Ba 0.00000 0.00000 0.75000 1.00000
  Pb1 Pb 0.66667 0.33333 0.43351 1.00000
  Pb2 Pb 0.33333 0.66667 0.56649 1.00000
  Pb3 Pb 0.33333 0.66667 0.93351 1.00000
  Pb4 Pb 0.66667 0.33333 0.06649 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.66667 0.33333 0.64861 1.00000
  Au4 Au 0.33333 0.66667 0.14861 1.00000
  Au5 Au 0.66667 0.33333 0.85139 1.00000
  Au6 Au 0.33333 0.66667 0.35139 1.00000
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