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Sr2Ca5Pb2

Alexandria ALEX

Alex-ID: agm009084548 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ca5Pb2
Alex-ID
agm009084548
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.28
ų
Cell a
9.8106
Å
Cell b
9.8106
Å
Cell c
9.6503
Å
α angle
51.65
°
β angle
51.65
°
γ angle
30.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca5Pb2
Sr
2.00 · 22.2%
Ca
5.00 · 55.6%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.3193
eV/atom
Corrected total energy
-23.6797
eV
Raw total energy
-23.6797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
6.5452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_275_spg12

Decomposition

SrCaPb Ca

Computed at

2024-03-10 06:14:14.161196

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: agm009084548).

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 agm009084548
data_agm009084548
_cell_length_a     9.81056
_cell_length_b     9.81056
_cell_length_c     9.65030
_cell_angle_alpha  51.64870
_cell_angle_beta   51.64870
_cell_angle_gamma  30.03554
_cell_volume       356.28012
_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 0.37604 0.37604 0.38598 1.00000
  Sr2 Sr 0.62396 0.62396 0.61402 1.00000
  Ca1 Ca 0.34353 0.34353 0.82635 1.00000
  Ca2 Ca 0.65647 0.65647 0.17365 1.00000
  Ca3 Ca 0.11559 0.11559 0.94914 1.00000
  Ca4 Ca 0.88441 0.88441 0.05086 1.00000
  Ca5 Ca 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.23112 0.23112 0.26932 1.00000
  Pb2 Pb 0.76888 0.76888 0.73068 1.00000
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