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CaPb2

Alexandria ALEX

Alex-ID: agm005541353 · Space group: C2/m (#12)

Basic Information

Formula
CaPb2
Alex-ID
agm005541353
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.09
ų
Cell a
5.0015
Å
Cell b
6.0679
Å
Cell c
6.8583
Å
α angle
104.75
°
β angle
90.00
°
γ angle
114.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPb2
Ca
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.3546
eV/atom
Corrected total energy
-20.9651
eV
Raw total energy
-20.9651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
3.0527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_90_spg12

Decomposition

CaPb CaPb3

Computed at

2023-05-28 10:35:53.865349

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: agm005541353).

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 agm005541353
data_agm005541353
_cell_length_a     5.00150
_cell_length_b     6.06785
_cell_length_c     6.85827
_cell_angle_alpha  104.74978
_cell_angle_beta   90.00416
_cell_angle_gamma  114.33721
_cell_volume       182.08536
_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
  Ca1 Ca 0.01572 0.03143 0.09081 1.00000
  Ca2 Ca 0.70645 0.41290 0.46470 1.00000
  Pb1 Pb 0.36115 0.72230 0.27776 1.00000
  Pb2 Pb 0.36113 0.72227 0.77767 1.00000
  Pb3 Pb 0.03151 0.06301 0.60329 1.00000
  Pb4 Pb 0.69071 0.38143 0.95243 1.00000
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