As(PbCl)3

Alexandria ALEX

Alex-ID: agm050062002 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula

As(PbCl)3

Alex-ID

agm050062002

Elements

Sites

Space group

I4_132 (#214)

Crystal system

cubic

Volume

955.87

Å³

Cell a

10.7483

Cell b

10.7483

Cell c

10.7483

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

As(PbCl)3

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0112

eV/atom

Formation energy

-1.0131

eV/atom

Corrected total energy

-106.5125

Raw total energy

-106.5125

Electronic Structure

Indirect band gap

1.4046

Direct band gap

1.4046

DOS at Fermi level

-0.0007

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

AsPb2Cl PbCl2

Computed at

2024-12-23 04:01:50

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: agm050062002).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm050062002
data_agm050062002
_cell_length_a     10.74831
_cell_length_b     10.74831
_cell_length_c     10.74831
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       955.86956
_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
  As1 As 0.25000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.25000 0.50000 1.00000
  As3 As 0.50000 0.00000 0.25000 1.00000
  As4 As 0.25000 0.25000 0.25000 1.00000
  Pb1 Pb 0.25823 0.75000 0.24177 1.00000
  Pb2 Pb 0.75000 0.24177 0.25823 1.00000
  Pb3 Pb 0.24177 0.48353 0.49177 1.00000
  Pb4 Pb 0.01647 0.25823 0.00823 1.00000
  Pb5 Pb 0.49177 0.24177 0.48353 1.00000
  Pb6 Pb 0.25823 0.00823 0.01647 1.00000
  Pb7 Pb 0.75000 0.00823 0.49177 1.00000
  Pb8 Pb 0.48353 0.49177 0.24177 1.00000
  Pb9 Pb 0.49177 0.75000 0.00823 1.00000
  Pb10 Pb 0.00823 0.01647 0.25823 1.00000
  Pb11 Pb 0.00823 0.49177 0.75000 1.00000
  Pb12 Pb 0.24177 0.25823 0.75000 1.00000
  Cl1 Cl 0.76373 0.01373 0.02745 1.00000
  Cl2 Cl 0.01373 0.02745 0.76373 1.00000
  Cl3 Cl 0.48627 0.25000 0.01373 1.00000
  Cl4 Cl 0.02745 0.76373 0.01373 1.00000
  Cl5 Cl 0.01373 0.48627 0.25000 1.00000
  Cl6 Cl 0.73627 0.76373 0.25000 1.00000
  Cl7 Cl 0.47255 0.48627 0.73627 1.00000
  Cl8 Cl 0.25000 0.01373 0.48627 1.00000
  Cl9 Cl 0.73627 0.47255 0.48627 1.00000
  Cl10 Cl 0.76373 0.25000 0.73627 1.00000
  Cl11 Cl 0.48627 0.73627 0.47255 1.00000
  Cl12 Cl 0.25000 0.73627 0.76373 1.00000

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