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SrPb2Cl6O5

Alexandria ALEX

Alex-ID: agm005227906 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
SrPb2Cl6O5
Alex-ID
agm005227906
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
735.27
ų
Cell a
9.7334
Å
Cell b
9.7334
Å
Cell c
9.7870
Å
α angle
65.51
°
β angle
65.51
°
γ angle
65.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPb2Cl6O5
Sr
2.00 · 7.1%
Pb
4.00 · 14.3%
Cl
12.00 · 42.9%
O
10.00 · 35.7%

Energy & Stability

Energy above hull
0.2376
eV/atom
Formation energy
-1.2753
eV/atom
Corrected total energy
-118.5499
eV
Raw total energy
-111.5270
eV

Electronic Structure

Indirect band gap
0.2100
eV
Direct band gap
0.2346
eV
DOS at Fermi level
3.4197
Total magnetisation
3.8933
μB

Additional Information

Prototype ID

AB2C5D6_27_spg15

Decomposition

Pb(ClO)2 SrCl2 Sr(ClO)2

Computed at

2023-05-12 11:15:34.352473

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: agm005227906).

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 agm005227906
data_agm005227906
_cell_length_a     9.73344
_cell_length_b     9.73344
_cell_length_c     9.78704
_cell_angle_alpha  65.51023
_cell_angle_beta   65.51023
_cell_angle_gamma  65.75420
_cell_volume       735.27263
_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 0.76595 0.23405 0.25000 1.00000
  Sr2 Sr 0.23405 0.76595 0.75000 1.00000
  Pb1 Pb 0.42421 0.33880 0.98673 1.00000
  Pb2 Pb 0.66120 0.57579 0.51327 1.00000
  Pb3 Pb 0.57579 0.66120 0.01327 1.00000
  Pb4 Pb 0.33880 0.42421 0.48673 1.00000
  Cl1 Cl 0.46933 0.17702 0.33317 1.00000
  Cl2 Cl 0.82298 0.53067 0.16683 1.00000
  Cl3 Cl 0.53067 0.82298 0.66683 1.00000
  Cl4 Cl 0.17702 0.46933 0.83317 1.00000
  Cl5 Cl 0.73208 0.37441 0.92637 1.00000
  Cl6 Cl 0.62559 0.26792 0.57363 1.00000
  Cl7 Cl 0.26792 0.62559 0.07363 1.00000
  Cl8 Cl 0.37441 0.73208 0.42637 1.00000
  Cl9 Cl 0.62234 0.96963 0.02383 1.00000
  Cl10 Cl 0.03037 0.37766 0.47617 1.00000
  Cl11 Cl 0.37766 0.03037 0.97617 1.00000
  Cl12 Cl 0.96963 0.62234 0.52383 1.00000
  O1 O 0.11515 0.14570 0.39429 1.00000
  O2 O 0.85430 0.88485 0.10571 1.00000
  O3 O 0.88485 0.85430 0.60571 1.00000
  O4 O 0.14570 0.11515 0.89429 1.00000
  O5 O 0.01645 0.08718 0.40350 1.00000
  O6 O 0.91282 0.98355 0.09650 1.00000
  O7 O 0.98355 0.91282 0.59650 1.00000
  O8 O 0.08718 0.01645 0.90350 1.00000
  O9 O 0.53707 0.46293 0.25000 1.00000
  O10 O 0.46293 0.53707 0.75000 1.00000
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