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Sr2CaPb3

Alexandria ALEX

Alex-ID: agm078778286 · Space group: P2/m (#10)

Basic Information

Formula
Sr2CaPb3
Alex-ID
agm078778286
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
197.68
ų
Cell a
6.0249
Å
Cell b
3.7421
Å
Cell c
8.8129
Å
α angle
90.00
°
β angle
95.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaPb3
Sr
2.00 · 33.3%
Ca
1.00 · 16.7%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.5130
eV/atom
Corrected total energy
-19.5842
eV
Raw total energy
-19.5842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.0901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

CaPb SrPb

Computed at

2025-04-15 23:54:25

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: agm078778286).

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 agm078778286
data_agm078778286
_cell_length_a     6.02492
_cell_length_b     3.74210
_cell_length_c     8.81292
_cell_angle_alpha  90.00000
_cell_angle_beta   95.79188
_cell_angle_gamma  90.00000
_cell_volume       197.68057
_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 0.18787 0.50000 0.33984 1.00000
  Sr2 Sr 0.81213 0.50000 0.66016 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.31575 0.00000 0.68637 1.00000
  Pb2 Pb 0.68425 0.00000 0.31363 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
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