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LiCuPb4

Alexandria ALEX

Alex-ID: agm002218752 · Space group: I4/mcm (#140)

Basic Information

Formula
LiCuPb4
Alex-ID
agm002218752
Elements
3
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
307.86
ų
Cell a
6.9060
Å
Cell b
6.9060
Å
Cell c
8.0941
Å
α angle
115.25
°
β angle
115.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuPb4
Pb
8.00 · 66.7%
Cu
2.00 · 16.7%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
0.0072
eV/atom
Corrected total energy
-41.7284
eV
Raw total energy
-41.7284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_160_spg140

Decomposition

Pb Cu LiPb

Computed at

2018-07-19 18:05:39

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: agm002218752).

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 agm002218752
data_agm002218752
_cell_length_a     6.90599
_cell_length_b     6.90599
_cell_length_c     8.09409
_cell_angle_alpha  115.25241
_cell_angle_beta   115.25241
_cell_angle_gamma  90.00000
_cell_volume       307.86010
_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
  Pb1 Pb 0.53229 0.69307 0.72536 1.00000
  Pb2 Pb 0.03229 0.53229 0.72536 1.00000
  Pb3 Pb 0.69307 0.19307 0.72536 1.00000
  Pb4 Pb 0.30693 0.80693 0.27464 1.00000
  Pb5 Pb 0.96771 0.46771 0.27464 1.00000
  Pb6 Pb 0.46771 0.30693 0.27464 1.00000
  Pb7 Pb 0.80693 0.96771 0.27464 1.00000
  Pb8 Pb 0.19307 0.03229 0.72536 1.00000
  Cu1 Cu 0.25000 0.25000 0.50000 1.00000
  Cu2 Cu 0.75000 0.75000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
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