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BaPb2Au

Alexandria ALEX

Alex-ID: agm005687580 · Space group: P2_1/m (#11)

Basic Information

Formula
BaPb2Au
Alex-ID
agm005687580
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
260.11
ų
Cell a
4.9435
Å
Cell b
4.9265
Å
Cell c
11.0295
Å
α angle
90.00
°
β angle
104.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPb2Au
Ba
2.00 · 25.0%
Pb
4.00 · 50.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.4651
eV/atom
Corrected total energy
-28.9540
eV
Raw total energy
-28.9540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7649_spg63

Decomposition

Ba3Pb7Au4 BaPb3 BaAu2

Computed at

2023-07-11 19:57:54.664416

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: agm005687580).

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 agm005687580
data_agm005687580
_cell_length_a     4.94353
_cell_length_b     4.92650
_cell_length_c     11.02954
_cell_angle_alpha  90.00009
_cell_angle_beta   104.45589
_cell_angle_gamma  89.99958
_cell_volume       260.11232
_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 0.40837 0.75000 0.77706 1.00000
  Ba2 Ba 0.59163 0.25000 0.22294 1.00000
  Pb1 Pb 0.94540 0.75000 0.07364 1.00000
  Pb2 Pb 0.05460 0.25000 0.92636 1.00000
  Pb3 Pb 0.23929 0.25000 0.50007 1.00000
  Pb4 Pb 0.76071 0.75000 0.49993 1.00000
  Au1 Au 0.81675 0.25000 0.66331 1.00000
  Au2 Au 0.18325 0.75000 0.33669 1.00000
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