Ba3(AgPb)2

Alexandria ALEX

Alex-ID: agm010109098 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula

Ba3(AgPb)2

Alex-ID

agm010109098

Elements

Sites

Space group

Pbcm (#57)

Crystal system

orthorhombic

Volume

989.48

Å³

Cell a

6.5932

Cell b

9.5855

Cell c

15.6565

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3(AgPb)2

12.00 · 42.9%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0338

eV/atom

Formation energy

-0.4230

eV/atom

Corrected total energy

-87.3930

Raw total energy

-87.3930

Electronic Structure

Indirect band gap

0.0281

Direct band gap

0.0971

DOS at Fermi level

4.7238

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C3_13_spg57

Decomposition

BaAg2 BaPb

Computed at

2024-06-28 13:08:40.767364

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: agm010109098).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010109098
data_agm010109098
_cell_length_a     6.59316
_cell_length_b     9.58554
_cell_length_c     15.65652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       989.47697
_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 0.63713 0.10681 0.60128 1.00000
  Ba2 Ba 0.36287 0.89319 0.10128 1.00000
  Ba3 Ba 0.36287 0.60681 0.89872 1.00000
  Ba4 Ba 0.63713 0.39319 0.39872 1.00000
  Ba5 Ba 0.36287 0.89319 0.39872 1.00000
  Ba6 Ba 0.63713 0.10681 0.89872 1.00000
  Ba7 Ba 0.63713 0.39319 0.10128 1.00000
  Ba8 Ba 0.36287 0.60681 0.60128 1.00000
  Ba9 Ba 0.84921 0.74293 0.75000 1.00000
  Ba10 Ba 0.15079 0.25707 0.25000 1.00000
  Ba11 Ba 0.15079 0.24293 0.75000 1.00000
  Ba12 Ba 0.84921 0.75707 0.25000 1.00000
  Ag1 Ag 0.11126 0.95579 0.58952 1.00000
  Ag2 Ag 0.88874 0.04421 0.08952 1.00000
  Ag3 Ag 0.88874 0.45579 0.91048 1.00000
  Ag4 Ag 0.11126 0.54421 0.41048 1.00000
  Ag5 Ag 0.88874 0.04421 0.41048 1.00000
  Ag6 Ag 0.11126 0.95579 0.91048 1.00000
  Ag7 Ag 0.11126 0.54421 0.08952 1.00000
  Ag8 Ag 0.88874 0.45579 0.58952 1.00000
  Pb1 Pb 0.83237 0.75000 0.50000 1.00000
  Pb2 Pb 0.16763 0.25000 0.00000 1.00000
  Pb3 Pb 0.16763 0.25000 0.50000 1.00000
  Pb4 Pb 0.83237 0.75000 0.00000 1.00000
  Pb5 Pb 0.34351 0.89330 0.75000 1.00000
  Pb6 Pb 0.65649 0.10670 0.25000 1.00000
  Pb7 Pb 0.65649 0.39330 0.75000 1.00000
  Pb8 Pb 0.34351 0.60670 0.25000 1.00000

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