Navigation

HEAS Data Platform · Materials Science Database

BeCrPb2

Alexandria ALEX

Alex-ID: agm002800567 · Space group: I-42d (#122)

Basic Information

Formula
BeCrPb2
Alex-ID
agm002800567
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
180.16
ų
Cell a
7.5854
Å
Cell b
7.5854
Å
Cell c
6.2107
Å
α angle
52.36
°
β angle
52.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCrPb2
Pb
4.00 · 50.0%
Cr
2.00 · 25.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8527
eV/atom
Formation energy
0.7635
eV/atom
Corrected total energy
-35.4241
eV
Raw total energy
-35.4241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1074
Total magnetisation
7.9549
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Be2Cr Cr Pb

Computed at

2016-12-28 19:51:03

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: agm002800567).

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 agm002800567
data_agm002800567
_cell_length_a     7.58542
_cell_length_b     7.58542
_cell_length_c     6.21070
_cell_angle_alpha  52.36180
_cell_angle_beta   52.36180
_cell_angle_gamma  90.00000
_cell_volume       180.15649
_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 0.58126 0.12500 0.25000 1.00000
  Pb2 Pb 0.16874 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.41874 0.75000 1.00000
  Pb4 Pb 0.87500 0.83126 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
Get direct link