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Ba2Pb3Au2

Alexandria ALEX

Alex-ID: agm003307464 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Pb3Au2
Alex-ID
agm003307464
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.70
ų
Cell a
4.9312
Å
Cell b
6.2001
Å
Cell c
9.1081
Å
α angle
114.60
°
β angle
90.00
°
γ angle
113.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pb3Au2
Ba
2.00 · 28.6%
Pb
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.4812
eV/atom
Corrected total energy
-24.8934
eV
Raw total energy
-24.8934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
3.4353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

BaPb3 BaAu2

Computed at

2022-01-23 05:08:44.394497

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: agm003307464).

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 agm003307464
data_agm003307464
_cell_length_a     4.93121
_cell_length_b     6.20008
_cell_length_c     9.10809
_cell_angle_alpha  114.59844
_cell_angle_beta   90.00000
_cell_angle_gamma  113.43282
_cell_volume       227.69684
_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 0.88049 0.76099 0.21876 1.00000
  Ba2 Ba 0.11951 0.23901 0.78124 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.65000 0.29999 0.45812 1.00000
  Pb3 Pb 0.35000 0.70001 0.54188 1.00000
  Au1 Au 0.83413 0.66825 0.81804 1.00000
  Au2 Au 0.16587 0.33175 0.18196 1.00000
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