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SrCd3Pb

Alexandria ALEX

Alex-ID: agm005872964 · Space group: Pnna (#52)

Alexandria Database API

Basic Information

Formula
SrCd3Pb
Alex-ID
agm005872964
Elements
3
Sites
20
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
581.22
ų
Cell a
6.6559
Å
Cell b
6.5494
Å
Cell c
13.3334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCd3Pb
Sr
4.00 · 20.0%
Cd
12.00 · 60.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.2041
eV/atom
Corrected total energy
-36.7559
eV
Raw total energy
-36.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.5500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7466_spg131

Decomposition

SrCdPb SrCd11 SrPb3

Computed at

2023-07-05 22:11:57.399259

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: agm005872964).

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 agm005872964
data_agm005872964
_cell_length_a     6.65587
_cell_length_b     6.54935
_cell_length_c     13.33340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       581.22490
_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 0.49133 0.50000 0.25000 1.00000
  Sr2 Sr 0.50867 0.50000 0.75000 1.00000
  Sr3 Sr 0.00867 0.00000 0.25000 1.00000
  Sr4 Sr 0.99133 0.00000 0.75000 1.00000
  Cd1 Cd 0.25000 0.25000 0.49323 1.00000
  Cd2 Cd 0.75000 0.75000 0.50677 1.00000
  Cd3 Cd 0.25000 0.75000 0.00677 1.00000
  Cd4 Cd 0.75000 0.25000 0.99323 1.00000
  Cd5 Cd 0.98701 0.49786 0.14593 1.00000
  Cd6 Cd 0.01299 0.50214 0.85407 1.00000
  Cd7 Cd 0.98701 0.50214 0.35407 1.00000
  Cd8 Cd 0.51299 0.99786 0.35407 1.00000
  Cd9 Cd 0.01299 0.49786 0.64593 1.00000
  Cd10 Cd 0.48701 0.00214 0.64593 1.00000
  Cd11 Cd 0.51299 0.00214 0.14593 1.00000
  Cd12 Cd 0.48701 0.99786 0.85407 1.00000
  Pb1 Pb 0.25000 0.25000 0.00416 1.00000
  Pb2 Pb 0.75000 0.75000 0.99584 1.00000
  Pb3 Pb 0.25000 0.75000 0.49584 1.00000
  Pb4 Pb 0.75000 0.25000 0.50416 1.00000
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