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Li4TiPb5

Alexandria ALEX

Alex-ID: agm006110941 · Space group: P4/mmm (#123)

Basic Information

Formula
Li4TiPb5
Alex-ID
agm006110941
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
223.45
ų
Cell a
3.4288
Å
Cell b
3.4288
Å
Cell c
19.0055
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TiPb5
Li
4.00 · 40.0%
Ti
1.00 · 10.0%
Pb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.1631
eV/atom
Corrected total energy
-35.7227
eV
Raw total energy
-35.7227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
5.3888
Total magnetisation
-0.0033
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Ti3Pb Pb LiPb

Computed at

2023-10-11 08:09:29

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: agm006110941).

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 agm006110941
data_agm006110941
_cell_length_a     3.42884
_cell_length_b     3.42884
_cell_length_c     19.00547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.44637
_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 0.00000 1.00000 0.20153 1.00000
  Li2 Li 0.00000 0.00000 0.40288 1.00000
  Li3 Li 0.00000 1.00000 0.59712 1.00000
  Li4 Li 0.00000 0.00000 0.79847 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.10160 1.00000
  Pb2 Pb 0.50000 0.50000 0.30242 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.69758 1.00000
  Pb5 Pb 0.50000 0.50000 0.89840 1.00000
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