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Li5ZrPb6

Alexandria ALEX

Alex-ID: agm006138151 · Space group: Cmmm (#65)

Basic Information

Formula
Li5ZrPb6
Alex-ID
agm006138151
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
275.05
ų
Cell a
5.0864
Å
Cell b
7.0059
Å
Cell c
8.1267
Å
α angle
90.00
°
β angle
71.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5ZrPb6
Pb
6.00 · 50.0%
Zr
1.00 · 8.3%
Li
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-43.1007
eV
Raw total energy
-43.1007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Zr5Pb4 Pb LiPb

Computed at

2023-08-30 14:05:54.335669

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: agm006138151).

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 agm006138151
data_agm006138151
_cell_length_a     5.08637
_cell_length_b     7.00589
_cell_length_c     8.12669
_cell_angle_alpha  90.00039
_cell_angle_beta   71.76330
_cell_angle_gamma  90.00124
_cell_volume       275.04537
_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 0.82926 0.75232 0.34148 1.00000
  Pb2 Pb 0.82926 0.24768 0.34148 1.00000
  Pb3 Pb 0.50000 0.26143 1.00000 1.00000
  Pb4 Pb 0.50000 0.73857 0.00000 1.00000
  Pb5 Pb 0.17074 0.75232 0.65852 1.00000
  Pb6 Pb 0.17074 0.24768 0.65852 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.67487 0.50000 0.65026 1.00000
  Li2 Li 0.34079 0.00000 0.31841 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.65921 1.00000 0.68159 1.00000
  Li5 Li 0.32513 0.50000 0.34974 1.00000
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