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BePb8

Alexandria ALEX

Alex-ID: agm005504710 · Space group: I4/mmm (#139)

Basic Information

Formula
BePb8
Alex-ID
agm005504710
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
267.74
ų
Cell a
7.9065
Å
Cell b
7.9065
Å
Cell c
7.9065
Å
α angle
95.06
°
β angle
95.06
°
γ angle
145.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePb8
Be
1.00 · 11.1%
Pb
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
0.2311
eV/atom
Corrected total energy
-31.3132
eV
Raw total energy
-31.3132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
3.7966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Pb Be

Computed at

2023-03-19 12:14:01.862716

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: agm005504710).

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 agm005504710
data_agm005504710
_cell_length_a     7.90645
_cell_length_b     7.90645
_cell_length_c     7.90645
_cell_angle_alpha  95.06304
_cell_angle_beta   95.06304
_cell_angle_gamma  145.43634
_cell_volume       267.73906
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.34369 0.65631 0.00000 1.00000
  Pb2 Pb 0.65631 0.34369 0.00000 1.00000
  Pb3 Pb 0.00000 0.32628 0.32628 1.00000
  Pb4 Pb 0.65631 0.65631 0.31261 1.00000
  Pb5 Pb 0.32628 0.00000 0.32628 1.00000
  Pb6 Pb 0.34369 0.34369 0.68739 1.00000
  Pb7 Pb 0.00000 0.67372 0.67372 1.00000
  Pb8 Pb 0.67372 0.00000 0.67372 1.00000
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