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BaPb2

Alexandria ALEX

Alex-ID: agm003196232 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaPb2
Alex-ID
agm003196232
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
240.94
ų
Cell a
10.2925
Å
Cell b
10.2925
Å
Cell c
10.2925
Å
α angle
151.93
°
β angle
151.93
°
γ angle
40.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPb2
Ba
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.3956
eV/atom
Corrected total energy
-21.0527
eV
Raw total energy
-21.0527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0771
eV
DOS at Fermi level
3.9513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Ba3Pb5 BaPb3

Computed at

2021-12-02 22:44:13.175980

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: agm003196232).

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 agm003196232
data_agm003196232
_cell_length_a     10.29253
_cell_length_b     10.29253
_cell_length_c     10.29253
_cell_angle_alpha  151.93088
_cell_angle_beta   151.93088
_cell_angle_gamma  40.11429
_cell_volume       240.93691
_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 0.00000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.57998 0.57998 0.00000 1.00000
  Pb2 Pb 0.67002 0.17002 0.50000 1.00000
  Pb3 Pb 0.42002 0.42002 1.00000 1.00000
  Pb4 Pb 0.82998 0.32998 0.50000 1.00000
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