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Sr3(CdPb)4

Alexandria ALEX

Alex-ID: agm005700550 · Space group: Immm (#71)

Basic Information

Formula
Sr3(CdPb)4
Alex-ID
agm005700550
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.89
ų
Cell a
5.1683
Å
Cell b
7.8298
Å
Cell c
9.6419
Å
α angle
113.96
°
β angle
105.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(CdPb)4
Sr
3.00 · 27.3%
Cd
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.3418
eV/atom
Corrected total energy
-27.3557
eV
Raw total energy
-27.3557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
3.7205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

SrCdPb SrCd11 SrPb3

Computed at

2023-06-29 22:44:26.129367

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: agm005700550).

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 agm005700550
data_agm005700550
_cell_length_a     5.16833
_cell_length_b     7.82979
_cell_length_c     9.64185
_cell_angle_alpha  113.95574
_cell_angle_beta   105.54617
_cell_angle_gamma  90.00000
_cell_volume       340.88702
_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 0.12409 0.12409 0.24818 1.00000
  Sr2 Sr 0.87591 0.87591 0.75182 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.33122 0.13655 0.66244 1.00000
  Cd2 Cd 0.66878 0.47411 0.33756 1.00000
  Cd3 Cd 0.66878 0.86345 0.33756 1.00000
  Cd4 Cd 0.33122 0.52589 0.66244 1.00000
  Pb1 Pb 0.21575 0.71575 0.43150 1.00000
  Pb2 Pb 0.78425 0.28425 0.56850 1.00000
  Pb3 Pb 0.50000 0.80335 0.00000 1.00000
  Pb4 Pb 0.50000 0.19665 1.00000 1.00000
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