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Li3Ni2PbO6

Alexandria ALEX

Alex-ID: agm042190397 · Space group: C2/m (#12)

Basic Information

Formula
Li3Ni2PbO6
Alex-ID
agm042190397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.06
ų
Cell a
5.3219
Å
Cell b
5.3219
Å
Cell c
5.2222
Å
α angle
80.87
°
β angle
99.13
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni2PbO6
Li
3.00 · 25.0%
Ni
2.00 · 16.7%
Pb
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.4823
eV/atom
Corrected total energy
-68.5543
eV
Raw total energy
-60.0125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
5.7982
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

LiNiO2 Li2NiPb3O8 LiNi2O3 Li4PbO4

Computed at

2024-12-11 01:14:32

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: agm042190397).

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 agm042190397
data_agm042190397
_cell_length_a     5.32192
_cell_length_b     5.32192
_cell_length_c     5.22215
_cell_angle_alpha  80.87358
_cell_angle_beta   99.12642
_cell_angle_gamma  59.71184
_cell_volume       121.06087
_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 0.18556 0.18556 0.00000 1.00000
  Li2 Li 0.81444 0.81444 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.33341 0.33341 0.50000 1.00000
  Ni2 Ni 0.66659 0.66659 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.42128 0.92890 0.73505 1.00000
  O2 O 0.27929 0.72071 0.26641 1.00000
  O3 O 0.57872 0.07110 0.26495 1.00000
  O4 O 0.07110 0.57872 0.73505 1.00000
  O5 O 0.72071 0.27929 0.73359 1.00000
  O6 O 0.92890 0.42128 0.26495 1.00000
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