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CrPb

Alexandria ALEX

Alex-ID: agm005446221 · Space group: Imm2 (#44)

Basic Information

Formula
CrPb
Alex-ID
agm005446221
Elements
2
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
133.65
ų
Cell a
7.2618
Å
Cell b
7.2618
Å
Cell c
6.4738
Å
α angle
63.60
°
β angle
63.60
°
γ angle
26.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPb
Cr
3.00 · 50.0%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.5064
eV/atom
Formation energy
0.5064
eV/atom
Corrected total energy
-36.9565
eV
Raw total energy
-36.9565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
3.3776
Total magnetisation
3.6747
μB

Additional Information

Prototype ID

AB_1830_spg8

Decomposition

Pb Cr

Computed at

2023-03-22 18:26:40.827677

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: agm005446221).

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 agm005446221
data_agm005446221
_cell_length_a     7.26182
_cell_length_b     7.26182
_cell_length_c     6.47383
_cell_angle_alpha  63.59679
_cell_angle_beta   63.59679
_cell_angle_gamma  26.10458
_cell_volume       133.65227
_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 0.02793 0.02793 0.94755 1.00000
  Cr2 Cr 0.63995 0.63995 0.62978 1.00000
  Cr3 Cr 0.41613 0.41613 0.85445 1.00000
  Pb1 Pb 0.33102 0.33102 0.34973 1.00000
  Pb2 Pb 0.02725 0.02725 0.42746 1.00000
  Pb3 Pb 0.72440 0.72440 0.95769 1.00000
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