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Be5Pb

Alexandria ALEX

Alex-ID: agm005481303 · Space group: Imm2 (#44)

Basic Information

Formula
Be5Pb
Alex-ID
agm005481303
Elements
2
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
82.83
ų
Cell a
6.1940
Å
Cell b
6.1940
Å
Cell c
6.1940
Å
α angle
146.03
°
β angle
141.14
°
γ angle
52.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5Pb
Be
5.00 · 83.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3491
eV/atom
Formation energy
0.3491
eV/atom
Corrected total energy
-20.2449
eV
Raw total energy
-20.2449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
1.2273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_279_spg44

Decomposition

Pb Be

Computed at

2023-03-18 07:23:46.945419

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: agm005481303).

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 agm005481303
data_agm005481303
_cell_length_a     6.19403
_cell_length_b     6.19403
_cell_length_c     6.19403
_cell_angle_alpha  146.02727
_cell_angle_beta   141.13898
_cell_angle_gamma  52.55686
_cell_volume       82.83374
_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 0.77052 0.01557 0.75496 1.00000
  Be2 Be 0.92401 0.42401 0.50000 1.00000
  Be3 Be 0.50866 0.50866 0.00000 1.00000
  Be4 Be 0.09923 0.59923 0.50000 1.00000
  Be5 Be 0.26061 0.01557 0.24504 1.00000
  Pb1 Pb 0.26926 0.26926 0.00000 1.00000
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