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BeAs2Pb

Alexandria ALEX

Alex-ID: agm002138564 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
BeAs2Pb
Alex-ID
agm002138564
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
191.32
ų
Cell a
5.7398
Å
Cell b
5.7398
Å
Cell c
7.0849
Å
α angle
113.90
°
β angle
113.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAs2Pb
Pb
2.00 · 25.0%
Be
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.0251
eV/atom
Corrected total energy
-33.6681
eV
Raw total energy
-33.6681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
0.0650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

As2Pb3 Be3As2 As

Computed at

2018-05-27 05:06:28

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: agm002138564).

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 agm002138564
data_agm002138564
_cell_length_a     5.73983
_cell_length_b     5.73983
_cell_length_c     7.08489
_cell_angle_alpha  113.89586
_cell_angle_beta   113.89586
_cell_angle_gamma  90.00000
_cell_volume       191.31958
_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
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.75000 0.25000 0.50000 1.00000
  As1 As 0.44685 0.37500 0.25000 1.00000
  As2 As 0.62500 0.19685 0.75000 1.00000
  As3 As 0.80315 0.87500 0.25000 1.00000
  As4 As 0.12500 0.55315 0.75000 1.00000
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