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CaPb

Alexandria ALEX

Alex-ID: agm004448366 · Space group: P4_2/mnm (#136)

Basic Information

Formula
CaPb
Alex-ID
agm004448366
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
273.77
ų
Cell a
6.4977
Å
Cell b
6.4977
Å
Cell c
6.4843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPb
Ca
4.00 · 50.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3042
eV/atom
Formation energy
-0.2198
eV/atom
Corrected total energy
-24.6000
eV
Raw total energy
-24.6000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0744
eV
DOS at Fermi level
8.2229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_215_spg198

Decomposition

CaPb

Computed at

2022-05-29 15:18:46.634163

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: agm004448366).

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 agm004448366
data_agm004448366
_cell_length_a     6.49768
_cell_length_b     6.49768
_cell_length_c     6.48432
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.76699
_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 0.19228 0.80772 0.00000 1.00000
  Ca2 Ca 0.69228 0.69228 0.50000 1.00000
  Ca3 Ca 0.30772 0.30772 0.50000 1.00000
  Ca4 Ca 0.80772 0.19228 0.00000 1.00000
  Pb1 Pb 0.32960 0.32960 0.00000 1.00000
  Pb2 Pb 0.82960 0.17040 0.50000 1.00000
  Pb3 Pb 0.17040 0.82960 0.50000 1.00000
  Pb4 Pb 0.67040 0.67040 0.00000 1.00000
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