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Li4CdPb8

Alexandria ALEX

Alex-ID: agm097449547 · Space group: P1 (#1)

Basic Information

Formula
Li4CdPb8
Alex-ID
agm097449547
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
345.33
ų
Cell a
4.6963
Å
Cell b
9.3753
Å
Cell c
9.4512
Å
α angle
58.55
°
β angle
78.84
°
γ angle
77.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CdPb8
Li
4.00 · 30.8%
Cd
1.00 · 7.7%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.0853
eV/atom
Corrected total energy
-39.3542
eV
Raw total energy
-39.3542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0909
eV
DOS at Fermi level
4.9989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_341_spg12

Decomposition

LiCd3 Pb LiPb

Computed at

2025-06-16 10:24:37

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: agm097449547).

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 agm097449547
data_agm097449547
_cell_length_a     4.69625
_cell_length_b     9.37525
_cell_length_c     9.45124
_cell_angle_alpha  58.54897
_cell_angle_beta   78.83654
_cell_angle_gamma  77.90146
_cell_volume       345.32992
_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
  Li1 Li 0.00116 0.84255 0.16373 1.00000
  Li2 Li 0.18773 0.53617 0.03399 1.00000
  Li3 Li 0.01493 0.52026 0.46700 1.00000
  Li4 Li 0.82641 0.96350 0.45854 1.00000
  Cd1 Cd 0.49606 0.02659 0.97806 1.00000
  Pb1 Pb 0.83734 0.22731 0.06554 1.00000
  Pb2 Pb 0.59361 0.60940 0.18369 1.00000
  Pb3 Pb 0.73601 0.66346 0.78699 1.00000
  Pb4 Pb 0.63463 0.23178 0.57126 1.00000
  Pb5 Pb 0.42367 0.80888 0.39396 1.00000
  Pb6 Pb 0.25242 0.20744 0.34262 1.00000
  Pb7 Pb 0.35333 0.43024 0.76525 1.00000
  Pb8 Pb 0.14270 0.93242 0.78937 1.00000
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