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Cr2Pb

Alexandria ALEX

Alex-ID: agm005457376 · Space group: Cm (#8)

Basic Information

Formula
Cr2Pb
Alex-ID
agm005457376
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.60
ų
Cell a
5.6460
Å
Cell b
5.6460
Å
Cell c
6.6332
Å
α angle
86.63
°
β angle
86.63
°
γ angle
32.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Pb
Cr
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5873
eV/atom
Formation energy
0.5873
eV/atom
Corrected total energy
-42.3863
eV
Raw total energy
-42.3863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
4.4522
Total magnetisation
0.6469
μB

Additional Information

Prototype ID

AB2_2155_spg8

Decomposition

Pb Cr

Computed at

2023-03-20 15:46:40.190539

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: agm005457376).

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 agm005457376
data_agm005457376
_cell_length_a     5.64597
_cell_length_b     5.64597
_cell_length_c     6.63317
_cell_angle_alpha  86.62970
_cell_angle_beta   86.62970
_cell_angle_gamma  32.24267
_cell_volume       112.59606
_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 0.95851 0.95851 0.10474 1.00000
  Cr2 Cr 0.33360 0.33360 0.33545 1.00000
  Cr3 Cr 0.71961 0.71961 0.56951 1.00000
  Cr4 Cr 0.60449 0.60449 0.26471 1.00000
  Pb1 Pb 0.98261 0.98261 0.61354 1.00000
  Pb2 Pb 0.23451 0.23451 0.94538 1.00000
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