Navigation

HEAS Data Platform · Materials Science Database

Cd2Pb6F

Alexandria ALEX

Alex-ID: agm097629932 · Space group: P4/mmm (#123)

Basic Information

Formula
Cd2Pb6F
Alex-ID
agm097629932
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
258.45
ų
Cell a
5.0526
Å
Cell b
5.0526
Å
Cell c
10.1236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Pb6F
Cd
2.00 · 22.2%
Pb
6.00 · 66.7%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-27.8408
eV
Raw total energy
-27.8408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

PbF2 Cd Pb

Computed at

2025-04-06 22:34:01

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: agm097629932).

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 agm097629932
data_agm097629932
_cell_length_a     5.05261
_cell_length_b     5.05261
_cell_length_c     10.12365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.44508
_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
  Cd1 Cd 0.50000 0.50000 0.76589 1.00000
  Cd2 Cd 0.50000 0.50000 0.23411 1.00000
  Pb1 Pb 0.00000 0.00000 0.72747 1.00000
  Pb2 Pb 0.00000 0.00000 0.27253 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.50000 0.00000 0.50000 1.00000
  Pb5 Pb 0.00000 0.50000 0.00000 1.00000
  Pb6 Pb 0.00000 0.50000 0.50000 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
Get direct link