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CrPb2

Alexandria ALEX

Alex-ID: agm005456737 · Space group: C2/m (#12)

Basic Information

Formula
CrPb2
Alex-ID
agm005456737
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.57
ų
Cell a
6.0033
Å
Cell b
6.0033
Å
Cell c
6.4854
Å
α angle
65.77
°
β angle
65.77
°
γ angle
47.73
°

Composition

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

Energy & Stability

Energy above hull
0.4808
eV/atom
Formation energy
0.4808
eV/atom
Corrected total energy
-31.1953
eV
Raw total energy
-31.1953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.4398
Total magnetisation
8.4775
μB

Additional Information

Prototype ID

AB2_108_spg71

Decomposition

Pb Cr

Computed at

2023-03-20 16:37:29.029524

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: agm005456737).

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 agm005456737
data_agm005456737
_cell_length_a     6.00334
_cell_length_b     6.00334
_cell_length_c     6.48544
_cell_angle_alpha  65.76761
_cell_angle_beta   65.76761
_cell_angle_gamma  47.73170
_cell_volume       154.56620
_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 0.15859 0.15859 0.40304 1.00000
  Cr2 Cr 0.84141 0.84141 0.59696 1.00000
  Pb1 Pb 0.81810 0.81810 0.10647 1.00000
  Pb2 Pb 0.18190 0.18190 0.89353 1.00000
  Pb3 Pb 0.46110 0.46110 0.29091 1.00000
  Pb4 Pb 0.53890 0.53890 0.70909 1.00000
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