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Cr3Pb2

Alexandria ALEX

Alex-ID: agm005407571 · Space group: R-3m (#166)

Basic Information

Formula
Cr3Pb2
Alex-ID
agm005407571
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
97.41
ų
Cell a
11.3257
Å
Cell b
11.3257
Å
Cell c
11.3257
Å
α angle
16.10
°
β angle
16.10
°
γ angle
16.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Pb2
Cr
3.00 · 60.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7474
eV/atom
Formation energy
0.7474
eV/atom
Corrected total energy
-32.5499
eV
Raw total energy
-32.5499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.5328
Total magnetisation
4.3262
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Pb Cr

Computed at

2023-03-17 13:07:04.235948

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: agm005407571).

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 agm005407571
data_agm005407571
_cell_length_a     11.32575
_cell_length_b     11.32575
_cell_length_c     11.32575
_cell_angle_alpha  16.10154
_cell_angle_beta   16.10154
_cell_angle_gamma  16.10154
_cell_volume       97.41054
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.81275 0.81275 0.81275 1.00000
  Cr3 Cr 0.18725 0.18725 0.18725 1.00000
  Pb1 Pb 0.40642 0.40642 0.40642 1.00000
  Pb2 Pb 0.59358 0.59358 0.59358 1.00000
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