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CuPbF4

Alexandria ALEX

Alex-ID: agm069761535 · Space group: I4/mcm (#140)

Basic Information

Formula
CuPbF4
Alex-ID
agm069761535
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
183.43
ų
Cell a
6.8088
Å
Cell b
6.8088
Å
Cell c
6.8088
Å
α angle
129.46
°
β angle
129.46
°
γ angle
74.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPbF4
Cu
2.00 · 16.7%
Pb
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2695
eV/atom
Corrected total energy
-54.3347
eV
Raw total energy
-54.3347
eV

Electronic Structure

Indirect band gap
0.6751
eV
Direct band gap
0.9790
eV
DOS at Fermi level
-0.1098
Total magnetisation
1.9944
μB

Additional Information

Prototype ID

ABC4_52_spg15

Decomposition

CuPbF4

Computed at

2025-01-08 23:27:45

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: agm069761535).

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 agm069761535
data_agm069761535
_cell_length_a     6.80878
_cell_length_b     6.80878
_cell_length_c     6.80878
_cell_angle_alpha  129.45847
_cell_angle_beta   129.45847
_cell_angle_gamma  74.27398
_cell_volume       183.43272
_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
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.75000 0.75000 0.00000 1.00000
  Pb2 Pb 0.25000 0.25000 0.00000 1.00000
  F1 F 0.29077 0.79077 0.83563 1.00000
  F2 F 0.20923 0.04486 0.50000 1.00000
  F3 F 0.70923 0.20923 0.16437 1.00000
  F4 F 0.79077 0.95514 0.50000 1.00000
  F5 F 0.45514 0.29077 0.50000 1.00000
  F6 F 0.04486 0.54486 0.83563 1.00000
  F7 F 0.54486 0.70923 0.50000 1.00000
  F8 F 0.95514 0.45514 0.16437 1.00000
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