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Ca2PbCl6

Alexandria ALEX

Alex-ID: agm016949999 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Ca2PbCl6
Alex-ID
agm016949999
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
555.46
ų
Cell a
6.5710
Å
Cell b
6.5710
Å
Cell c
12.8643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PbCl6
Ca
4.00 · 22.2%
Pb
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-2.3753
eV/atom
Corrected total energy
-73.2262
eV
Raw total energy
-73.2262
eV

Electronic Structure

Indirect band gap
4.4858
eV
Direct band gap
4.4945
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_420_spg14

Decomposition

PbCl2 CaCl2

Computed at

2024-12-31 00:56:49

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: agm016949999).

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 agm016949999
data_agm016949999
_cell_length_a     6.57103
_cell_length_b     6.57103
_cell_length_c     12.86431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       555.46071
_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
  Ca1 Ca 0.50000 0.50000 0.33269 1.00000
  Ca2 Ca 0.00000 0.00000 0.83269 1.00000
  Ca3 Ca 0.00000 0.00000 0.16731 1.00000
  Ca4 Ca 0.50000 0.50000 0.66731 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.79907 0.79907 0.32557 1.00000
  Cl2 Cl 0.20093 0.20093 0.32557 1.00000
  Cl3 Cl 0.70093 0.29907 0.82557 1.00000
  Cl4 Cl 0.29907 0.70093 0.82557 1.00000
  Cl5 Cl 0.70093 0.29907 0.17443 1.00000
  Cl6 Cl 0.29907 0.70093 0.17443 1.00000
  Cl7 Cl 0.79907 0.79907 0.67443 1.00000
  Cl8 Cl 0.20093 0.20093 0.67443 1.00000
  Cl9 Cl 0.81311 0.81311 0.00000 1.00000
  Cl10 Cl 0.18689 0.18689 0.00000 1.00000
  Cl11 Cl 0.68689 0.31311 0.50000 1.00000
  Cl12 Cl 0.31311 0.68689 0.50000 1.00000
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