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Sr2Ca3Pb4

Alexandria ALEX

Alex-ID: agm005684945 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2Ca3Pb4
Alex-ID
agm005684945
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
616.69
ų
Cell a
8.3773
Å
Cell b
8.8239
Å
Cell c
8.7519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca3Pb4
Sr
4.00 · 22.2%
Ca
6.00 · 33.3%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.5432
eV/atom
Corrected total energy
-58.2154
eV
Raw total energy
-58.2154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
17.4409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

CaPb SrCaPb SrPb

Computed at

2023-06-26 19:58:07.306675

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: agm005684945).

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 agm005684945
data_agm005684945
_cell_length_a     8.37729
_cell_length_b     8.82388
_cell_length_c     8.75188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.58998
_cell_volume       616.69170
_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 0.56422 0.19277 0.32341 1.00000
  Sr2 Sr 0.93578 0.80723 0.82341 1.00000
  Sr3 Sr 0.43578 0.80723 0.67659 1.00000
  Sr4 Sr 0.06422 0.19277 0.17659 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.74892 0.24766 0.83041 1.00000
  Ca4 Ca 0.75108 0.75234 0.33041 1.00000
  Ca5 Ca 0.25108 0.75234 0.16959 1.00000
  Ca6 Ca 0.24892 0.24766 0.66959 1.00000
  Pb1 Pb 0.85717 0.07892 0.53394 1.00000
  Pb2 Pb 0.64283 0.92108 0.03394 1.00000
  Pb3 Pb 0.14283 0.92108 0.46606 1.00000
  Pb4 Pb 0.35717 0.07892 0.96606 1.00000
  Pb5 Pb 0.87124 0.49723 0.12822 1.00000
  Pb6 Pb 0.62876 0.50277 0.62822 1.00000
  Pb7 Pb 0.12876 0.50277 0.87178 1.00000
  Pb8 Pb 0.37124 0.49723 0.37178 1.00000
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