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CaPb2

Alexandria ALEX

Alex-ID: agm005447879 · Space group: Cmcm (#63)

Basic Information

Formula
CaPb2
Alex-ID
agm005447879
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.12
ų
Cell a
8.7602
Å
Cell b
8.7602
Å
Cell c
5.8987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.75
°

Composition

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

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-0.1498
eV/atom
Corrected total energy
-19.7361
eV
Raw total energy
-19.7361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
3.7165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

CaPb CaPb3

Computed at

2023-03-19 07:07:31.601362

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: agm005447879).

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 agm005447879
data_agm005447879
_cell_length_a     8.76017
_cell_length_b     8.76017
_cell_length_c     5.89875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.74648
_cell_volume       193.12162
_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 0.78431 0.21569 0.75000 1.00000
  Ca2 Ca 0.21569 0.78431 0.25000 1.00000
  Pb1 Pb 0.11341 0.88659 0.75000 1.00000
  Pb2 Pb 0.44687 0.55313 0.75000 1.00000
  Pb3 Pb 0.55313 0.44687 0.25000 1.00000
  Pb4 Pb 0.88659 0.11341 0.25000 1.00000
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