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SrPbCl4

Alexandria ALEX

Alex-ID: agm003739780 · Space group: P2_1/c (#14)

Basic Information

Formula
SrPbCl4
Alex-ID
agm003739780
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
371.94
ų
Cell a
7.2056
Å
Cell b
7.1927
Å
Cell c
7.1771
Å
α angle
90.00
°
β angle
89.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPbCl4
Sr
2.00 · 16.7%
Pb
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-2.1936
eV/atom
Corrected total energy
-47.1503
eV
Raw total energy
-47.1503
eV

Electronic Structure

Indirect band gap
3.6814
eV
Direct band gap
3.8293
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1180_spg14

Decomposition

PbCl2 SrCl2

Computed at

2022-04-18 09:16:58.022237

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: agm003739780).

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 agm003739780
data_agm003739780
_cell_length_a     7.20563
_cell_length_b     7.19267
_cell_length_c     7.17713
_cell_angle_alpha  89.99990
_cell_angle_beta   89.23413
_cell_angle_gamma  90.00005
_cell_volume       371.94108
_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 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.83528 0.66229 0.16225 1.00000
  Cl2 Cl 0.66472 0.16229 0.83775 1.00000
  Cl3 Cl 0.34156 0.33918 0.34131 1.00000
  Cl4 Cl 0.15844 0.83918 0.65870 1.00000
  Cl5 Cl 0.16472 0.33771 0.83775 1.00000
  Cl6 Cl 0.33528 0.83771 0.16225 1.00000
  Cl7 Cl 0.65844 0.66082 0.65869 1.00000
  Cl8 Cl 0.84156 0.16082 0.34130 1.00000
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