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Be2Pb

Alexandria ALEX

Alex-ID: agm005459826 · Space group: C2/m (#12)

Basic Information

Formula
Be2Pb
Alex-ID
agm005459826
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.80
ų
Cell a
5.6320
Å
Cell b
5.6320
Å
Cell c
5.7955
Å
α angle
68.18
°
β angle
68.18
°
γ angle
36.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Pb
Be
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4797
eV/atom
Formation energy
0.4797
eV/atom
Corrected total energy
-19.4432
eV
Raw total energy
-19.4432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
1.6494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1761_spg12

Decomposition

Pb Be

Computed at

2023-03-18 07:08:20.137597

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: agm005459826).

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 agm005459826
data_agm005459826
_cell_length_a     5.63204
_cell_length_b     5.63204
_cell_length_c     5.79546
_cell_angle_alpha  68.18351
_cell_angle_beta   68.18351
_cell_angle_gamma  36.57492
_cell_volume       100.80091
_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
  Be1 Be 0.42594 0.42594 0.94121 1.00000
  Be2 Be 0.06659 0.06659 0.82097 1.00000
  Be3 Be 0.93341 0.93341 0.17903 1.00000
  Be4 Be 0.57406 0.57406 0.05879 1.00000
  Pb1 Pb 0.82533 0.82533 0.68714 1.00000
  Pb2 Pb 0.17467 0.17467 0.31286 1.00000
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