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CrPb6(Cl3O4)2

Alexandria ALEX

Alex-ID: agm005278370 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CrPb6(Cl3O4)2
Alex-ID
agm005278370
Elements
4
Sites
21
Space group
R-3 (#148)
Crystal system
trigonal
Volume
589.74
ų
Cell a
8.8623
Å
Cell b
8.8623
Å
Cell c
8.8623
Å
α angle
106.34
°
β angle
106.34
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPb6(Cl3O4)2
Cr
1.00 · 4.8%
Pb
6.00 · 28.6%
Cl
6.00 · 28.6%
O
8.00 · 38.1%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
-1.3856
eV/atom
Corrected total energy
-108.1588
eV
Raw total energy
-100.5275
eV

Electronic Structure

Indirect band gap
1.2777
eV
Direct band gap
1.3317
eV
DOS at Fermi level
-0.0014
Total magnetisation
2.0067
μB

Additional Information

Prototype ID

AB6C6D8_1_spg148

Decomposition

PbO2 CrPbO4 PbCl2

Computed at

2023-05-09 02:47:49.936634

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: agm005278370).

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 agm005278370
data_agm005278370
_cell_length_a     8.86227
_cell_length_b     8.86227
_cell_length_c     8.86227
_cell_angle_alpha  106.34379
_cell_angle_beta   106.34379
_cell_angle_gamma  106.34379
_cell_volume       589.73863
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.64112 0.83927 0.45605 1.00000
  Pb2 Pb 0.83927 0.45605 0.64112 1.00000
  Pb3 Pb 0.45605 0.64112 0.83927 1.00000
  Pb4 Pb 0.35888 0.16073 0.54395 1.00000
  Pb5 Pb 0.16073 0.54395 0.35888 1.00000
  Pb6 Pb 0.54395 0.35888 0.16073 1.00000
  Cl1 Cl 0.67404 0.15466 0.73022 1.00000
  Cl2 Cl 0.15466 0.73022 0.67404 1.00000
  Cl3 Cl 0.73022 0.67404 0.15466 1.00000
  Cl4 Cl 0.32596 0.84534 0.26978 1.00000
  Cl5 Cl 0.84534 0.26978 0.32596 1.00000
  Cl6 Cl 0.26978 0.32596 0.84534 1.00000
  O1 O 0.40394 0.50541 0.28731 1.00000
  O2 O 0.50541 0.28731 0.40394 1.00000
  O3 O 0.28731 0.40394 0.50541 1.00000
  O4 O 0.59606 0.49459 0.71269 1.00000
  O5 O 0.49459 0.71269 0.59606 1.00000
  O6 O 0.71269 0.59606 0.49459 1.00000
  O7 O 0.93929 0.93929 0.93929 1.00000
  O8 O 0.06071 0.06071 0.06071 1.00000
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