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Sr4Pb2Cl

Alexandria ALEX

Alex-ID: agm096011122 · Space group: Pmm2 (#25)

Basic Information

Formula
Sr4Pb2Cl
Alex-ID
agm096011122
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
273.40
ų
Cell a
5.5523
Å
Cell b
4.9531
Å
Cell c
9.9414
Å
α angle
90.01
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Pb2Cl
Sr
4.00 · 57.1%
Pb
2.00 · 28.6%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
-0.8222
eV/atom
Corrected total energy
-21.1836
eV
Raw total energy
-21.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_391_spg139

Decomposition

Sr2Pb SrPb SrCl2

Computed at

2025-04-10 16:29:52

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: agm096011122).

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 agm096011122
data_agm096011122
_cell_length_a     5.55230
_cell_length_b     4.95306
_cell_length_c     9.94138
_cell_angle_alpha  90.00782
_cell_angle_beta   89.98166
_cell_angle_gamma  90.00156
_cell_volume       273.39639
_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 0.57120 0.71617 0.84227 1.00000
  Sr2 Sr 0.07137 0.71374 0.20750 1.00000
  Sr3 Sr 0.07129 0.21551 0.60079 1.00000
  Sr4 Sr 0.57141 0.21356 0.26650 1.00000
  Pb1 Pb 0.07140 0.21393 0.95585 1.00000
  Pb2 Pb 0.57193 0.71365 0.50348 1.00000
  Cl1 Cl 0.57141 0.71344 0.12361 1.00000
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