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Ba2InPb4Au3

Alexandria ALEX

Alex-ID: agm004536035 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ba2InPb4Au3
Alex-ID
agm004536035
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
303.27
ų
Cell a
5.0131
Å
Cell b
5.0131
Å
Cell c
12.0674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2InPb4Au3
Ba
2.00 · 20.0%
In
1.00 · 10.0%
Pb
4.00 · 40.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.4173
eV/atom
Corrected total energy
-35.4536
eV
Raw total energy
-35.4536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
4.3617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Ba4In13Au9 BaIn4Au3 Ba3Pb7Au4

Computed at

2022-06-21 07:07:44.627333

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: agm004536035).

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 agm004536035
data_agm004536035
_cell_length_a     5.01312
_cell_length_b     5.01312
_cell_length_c     12.06738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.27041
_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 0.00000 0.25194 1.00000
  Ba2 Ba 0.00000 0.50000 0.74806 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.63722 1.00000
  Pb4 Pb 0.00000 0.50000 0.36278 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.87003 1.00000
  Au3 Au 0.00000 0.50000 0.12997 1.00000
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