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CrPb2

Alexandria ALEX

Alex-ID: agm005447552 · Space group: Cm (#8)

Basic Information

Formula
CrPb2
Alex-ID
agm005447552
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.93
ų
Cell a
5.5511
Å
Cell b
5.5511
Å
Cell c
8.8132
Å
α angle
80.57
°
β angle
80.57
°
γ angle
34.86
°

Composition

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

Energy & Stability

Energy above hull
0.3857
eV/atom
Formation energy
0.3857
eV/atom
Corrected total energy
-31.7660
eV
Raw total energy
-31.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
3.9834
Total magnetisation
0.2201
μB

Additional Information

Prototype ID

AB2_63_spg8

Decomposition

Pb Cr

Computed at

2023-03-20 16:53:43.131747

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: agm005447552).

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 agm005447552
data_agm005447552
_cell_length_a     5.55105
_cell_length_b     5.55105
_cell_length_c     8.81325
_cell_angle_alpha  80.57039
_cell_angle_beta   80.57039
_cell_angle_gamma  34.86407
_cell_volume       152.93379
_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 0.00958 0.00958 0.06206 1.00000
  Cr2 Cr 0.39442 0.39442 0.24728 1.00000
  Pb1 Pb 0.59204 0.59204 0.73913 1.00000
  Pb2 Pb 0.65255 0.65255 0.29421 1.00000
  Pb3 Pb 0.88575 0.88575 0.54118 1.00000
  Pb4 Pb 0.29899 0.29899 0.94947 1.00000
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