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Li3BiN2

Alexandria ALEX

Alex-ID: agm005232441 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Li3BiN2
Alex-ID
agm005232441
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
464.64
ų
Cell a
10.5575
Å
Cell b
10.5575
Å
Cell c
10.5575
Å
α angle
140.88
°
β angle
140.88
°
γ angle
56.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3BiN2
Li
12.00 · 50.0%
Bi
4.00 · 16.7%
N
8.00 · 33.3%

Energy & Stability

Energy above hull
0.4337
eV/atom
Formation energy
-0.0503
eV/atom
Corrected total energy
-103.3167
eV
Raw total energy
-103.3167
eV

Electronic Structure

Indirect band gap
0.5256
eV
Direct band gap
0.5608
eV
DOS at Fermi level
-0.0694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_578_spg141

Decomposition

Li2Bi LiN2

Computed at

2023-05-09 15:39:14.015752

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: agm005232441).

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 agm005232441
data_agm005232441
_cell_length_a     10.55752
_cell_length_b     10.55752
_cell_length_c     10.55752
_cell_angle_alpha  140.88350
_cell_angle_beta   140.88350
_cell_angle_gamma  56.51425
_cell_volume       464.64291
_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 0.10142 0.10142 0.00000 1.00000
  Li2 Li 0.64858 0.14858 0.50000 1.00000
  Li3 Li 0.89858 0.89858 0.00000 1.00000
  Li4 Li 0.85142 0.35142 0.50000 1.00000
  Li5 Li 0.20819 0.20819 0.41639 1.00000
  Li6 Li 0.79181 0.79181 0.58361 1.00000
  Li7 Li 0.95819 0.45819 0.91639 1.00000
  Li8 Li 0.54181 0.04181 0.08361 1.00000
  Li9 Li 0.79181 0.20819 0.00000 1.00000
  Li10 Li 0.20819 0.79181 0.00000 1.00000
  Li11 Li 0.54181 0.45819 0.50000 1.00000
  Li12 Li 0.95819 0.04181 0.50000 1.00000
  Bi1 Bi 0.37968 0.37968 0.00000 1.00000
  Bi2 Bi 0.37032 0.87032 0.50000 1.00000
  Bi3 Bi 0.62032 0.62032 0.00000 1.00000
  Bi4 Bi 0.12968 0.62968 0.50000 1.00000
  N1 N 0.07383 0.31408 0.75975 1.00000
  N2 N 0.55433 0.31408 0.24025 1.00000
  N3 N 0.19567 0.93592 0.25975 1.00000
  N4 N 0.67617 0.93592 0.74025 1.00000
  N5 N 0.68592 0.44567 0.75975 1.00000
  N6 N 0.68592 0.92617 0.24025 1.00000
  N7 N 0.06408 0.32383 0.25975 1.00000
  N8 N 0.06408 0.80433 0.74025 1.00000
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