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CrPb2

Alexandria ALEX

Alex-ID: agm002145487 · Space group: I4/mcm (#140)

Basic Information

Formula
CrPb2
Alex-ID
agm002145487
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
148.02
ų
Cell a
5.7967
Å
Cell b
5.7967
Å
Cell c
5.7967
Å
α angle
105.88
°
β angle
105.88
°
γ angle
116.92
°

Composition

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

Energy & Stability

Energy above hull
0.3853
eV/atom
Formation energy
0.3853
eV/atom
Corrected total energy
-31.7684
eV
Raw total energy
-31.7684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.1475
Total magnetisation
7.2333
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Pb Cr

Computed at

2018-05-23 13:21:50

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: agm002145487).

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 agm002145487
data_agm002145487
_cell_length_a     5.79666
_cell_length_b     5.79666
_cell_length_c     5.79666
_cell_angle_alpha  105.88148
_cell_angle_beta   105.88148
_cell_angle_gamma  116.91727
_cell_volume       148.01504
_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
  Pb1 Pb 0.16889 0.66889 0.83779 1.00000
  Pb2 Pb 0.66889 0.83111 0.50000 1.00000
  Pb3 Pb 0.83111 0.33111 0.16221 1.00000
  Pb4 Pb 0.33111 0.16889 0.50000 1.00000
  Cr1 Cr 0.25000 0.25000 0.00000 1.00000
  Cr2 Cr 0.75000 0.75000 0.00000 1.00000
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