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BePb

Alexandria ALEX

Alex-ID: agm005458746 · Space group: Cm (#8)

Basic Information

Formula
BePb
Alex-ID
agm005458746
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.38
ų
Cell a
5.4046
Å
Cell b
5.4046
Å
Cell c
7.5560
Å
α angle
74.58
°
β angle
74.58
°
γ angle
40.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePb
Be
3.00 · 50.0%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4674
eV/atom
Formation energy
0.4674
eV/atom
Corrected total energy
-19.4992
eV
Raw total energy
-19.4992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2545
eV
DOS at Fermi level
1.9882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3369_spg8

Decomposition

Pb Be

Computed at

2023-03-22 15:50:14.387674

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: agm005458746).

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 agm005458746
data_agm005458746
_cell_length_a     5.40458
_cell_length_b     5.40458
_cell_length_c     7.55596
_cell_angle_alpha  74.58000
_cell_angle_beta   74.58000
_cell_angle_gamma  40.47237
_cell_volume       137.38333
_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 0.82527 0.82527 0.48489 1.00000
  Be2 Be 0.30505 0.30505 0.62490 1.00000
  Be3 Be 0.39597 0.39597 0.34750 1.00000
  Pb1 Pb 0.87456 0.87456 0.09994 1.00000
  Pb2 Pb 0.10221 0.10221 0.42555 1.00000
  Pb3 Pb 0.66360 0.66360 0.85055 1.00000
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