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CuPbF4

Alexandria ALEX

Alex-ID: agm005756834 · Space group: C2/m (#12)

Basic Information

Formula
CuPbF4
Alex-ID
agm005756834
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.05
ų
Cell a
5.8375
Å
Cell b
6.1679
Å
Cell c
6.3227
Å
α angle
74.08
°
β angle
62.51
°
γ angle
90.00
°

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
0.0168
eV/atom
Formation energy
-2.2527
eV/atom
Corrected total energy
-54.1334
eV
Raw total energy
-54.1334
eV

Electronic Structure

Indirect band gap
0.8360
eV
Direct band gap
0.8650
eV
DOS at Fermi level
-0.0688
Total magnetisation
1.9896
μB

Additional Information

Prototype ID

ABC4_1309_spg12

Decomposition

CuPbF4

Computed at

2023-07-28 07:26:10.762208

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: agm005756834).

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 agm005756834
data_agm005756834
_cell_length_a     5.83748
_cell_length_b     6.16788
_cell_length_c     6.32273
_cell_angle_alpha  74.07872
_cell_angle_beta   62.50919
_cell_angle_gamma  89.99957
_cell_volume       192.04624
_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 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.24919 0.75001 0.99997 1.00000
  Pb2 Pb 0.75081 0.24999 0.00003 1.00000
  F1 F 0.33988 0.96171 0.26659 1.00000
  F2 F 0.60652 0.53834 0.73338 1.00000
  F3 F 0.66012 0.03829 0.73341 1.00000
  F4 F 0.39348 0.46166 0.26662 1.00000
  F5 F 0.88766 0.95576 0.27187 1.00000
  F6 F 0.15956 0.54428 0.72809 1.00000
  F7 F 0.11234 0.04424 0.72813 1.00000
  F8 F 0.84044 0.45572 0.27191 1.00000
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