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Ba2Pb

Alexandria ALEX

Alex-ID: agm005449787 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2Pb
Alex-ID
agm005449787
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
255.34
ų
Cell a
9.6943
Å
Cell b
9.6943
Å
Cell c
6.0325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pb
Ba
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-17.3107
eV
Raw total energy
-17.3107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
2.5075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Ba2Pb

Computed at

2023-03-18 06:31:40.075806

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: agm005449787).

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 agm005449787
data_agm005449787
_cell_length_a     9.69430
_cell_length_b     9.69430
_cell_length_c     6.03248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.23082
_cell_volume       255.34365
_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 0.76814 0.23186 0.75000 1.00000
  Ba2 Ba 0.44610 0.55390 0.75000 1.00000
  Ba3 Ba 0.23186 0.76814 0.25000 1.00000
  Ba4 Ba 0.55390 0.44610 0.25000 1.00000
  Pb1 Pb 0.11191 0.88809 0.75000 1.00000
  Pb2 Pb 0.88809 0.11191 0.25000 1.00000
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