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CrPb2

Alexandria ALEX

Alex-ID: agm005456722 · Space group: Cmcm (#63)

Basic Information

Formula
CrPb2
Alex-ID
agm005456722
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
156.10
ų
Cell a
8.6079
Å
Cell b
8.6079
Å
Cell c
5.4097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPb2
Cr
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4973
eV/atom
Formation energy
0.4973
eV/atom
Corrected total energy
-31.0965
eV
Raw total energy
-31.0965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
4.2429
Total magnetisation
8.0254
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Pb Cr

Computed at

2023-03-22 18:21:27.907098

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: agm005456722).

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 agm005456722
data_agm005456722
_cell_length_a     8.60795
_cell_length_b     8.60795
_cell_length_c     5.40967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.08091
_cell_volume       156.09919
_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
  Cr1 Cr 0.78201 0.21799 0.75000 1.00000
  Cr2 Cr 0.21799 0.78201 0.25000 1.00000
  Pb1 Pb 0.13782 0.86218 0.75000 1.00000
  Pb2 Pb 0.43766 0.56234 0.75000 1.00000
  Pb3 Pb 0.56234 0.43766 0.25000 1.00000
  Pb4 Pb 0.86218 0.13782 0.25000 1.00000
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