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BeAsPb

Alexandria ALEX

Alex-ID: agm005694813 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BeAsPb
Alex-ID
agm005694813
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.90
ų
Cell a
3.7627
Å
Cell b
3.7627
Å
Cell c
9.8938
Å
α angle
98.47
°
β angle
81.53
°
γ angle
81.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAsPb
Be
2.00 · 33.3%
As
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-24.1776
eV
Raw total energy
-24.1776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1288
eV
DOS at Fermi level
1.8146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10793_spg12

Decomposition

As2Pb3 Be3As2 Pb

Computed at

2023-06-16 22:13:50.975898

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: agm005694813).

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 agm005694813
data_agm005694813
_cell_length_a     3.76266
_cell_length_b     3.76266
_cell_length_c     9.89380
_cell_angle_alpha  98.47274
_cell_angle_beta   81.52726
_cell_angle_gamma  81.37159
_cell_volume       134.90393
_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 0.70375 0.70375 0.00000 1.00000
  Be2 Be 0.29625 0.29625 1.00000 1.00000
  As1 As 0.75296 0.24704 0.13025 1.00000
  As2 As 0.24704 0.75296 0.86975 1.00000
  Pb1 Pb 0.31340 0.68660 0.38219 1.00000
  Pb2 Pb 0.68660 0.31340 0.61781 1.00000
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