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SrCdPb

Alexandria ALEX

Alex-ID: agm003199775 · Space group: C2/m (#12)

Basic Information

Formula
SrCdPb
Alex-ID
agm003199775
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.58
ų
Cell a
6.5186
Å
Cell b
6.5186
Å
Cell c
8.1204
Å
α angle
53.24
°
β angle
53.24
°
γ angle
46.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCdPb
Sr
2.00 · 33.3%
Cd
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.4073
eV/atom
Corrected total energy
-15.0869
eV
Raw total energy
-15.0869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
2.8198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6706_spg1

Decomposition

SrCdPb

Computed at

2021-12-03 05:34:30.413296

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: agm003199775).

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 agm003199775
data_agm003199775
_cell_length_a     6.51863
_cell_length_b     6.51863
_cell_length_c     8.12036
_cell_angle_alpha  53.23914
_cell_angle_beta   53.23914
_cell_angle_gamma  46.37186
_cell_volume       189.57591
_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
  Sr1 Sr 0.45700 0.45700 0.79625 1.00000
  Sr2 Sr 0.54300 0.54300 0.20375 1.00000
  Cd1 Cd 0.84698 0.84698 0.59731 1.00000
  Cd2 Cd 0.15302 0.15302 0.40269 1.00000
  Pb1 Pb 0.16880 0.16880 0.78053 1.00000
  Pb2 Pb 0.83120 0.83120 0.21947 1.00000
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