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LiPb2N

Alexandria ALEX

Alex-ID: agm002849166 · Space group: I-42d (#122)

Basic Information

Formula
LiPb2N
Alex-ID
agm002849166
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
171.41
ų
Cell a
7.0328
Å
Cell b
7.0328
Å
Cell c
6.0614
Å
α angle
54.54
°
β angle
54.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPb2N
Pb
4.00 · 50.0%
Li
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5182
eV/atom
Formation energy
0.2596
eV/atom
Corrected total energy
-32.4895
eV
Raw total energy
-32.4895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1540
eV
DOS at Fermi level
0.8977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Pb LiN

Computed at

2016-12-28 08:07:26

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: agm002849166).

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 agm002849166
data_agm002849166
_cell_length_a     7.03285
_cell_length_b     7.03285
_cell_length_c     6.06139
_cell_angle_alpha  54.53994
_cell_angle_beta   54.53994
_cell_angle_gamma  90.00000
_cell_volume       171.40871
_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 0.68412 0.12500 0.25000 1.00000
  Pb2 Pb 0.06588 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.31588 0.75000 1.00000
  Pb4 Pb 0.87500 0.93412 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.75000 0.25000 0.50000 1.00000
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