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LiLa8N4

Alexandria ALEX

Alex-ID: agm003671670 · Space group: F-43m (#216)

Basic Information

Formula
LiLa8N4
Alex-ID
agm003671670
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
333.03
ų
Cell a
7.7804
Å
Cell b
7.7804
Å
Cell c
7.7804
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa8N4
Li
1.00 · 7.7%
La
8.00 · 61.5%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.8050
eV/atom
Corrected total energy
-83.6087
eV
Raw total energy
-83.6087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4374
Total magnetisation
1.6531
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

La4N3 Li La

Computed at

2022-04-28 01:44:00.546775

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: agm003671670).

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 agm003671670
data_agm003671670
_cell_length_a     7.78037
_cell_length_b     7.78037
_cell_length_c     7.78037
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       333.03208
_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 0.75000 0.75000 0.75000 1.00000
  La1 La 0.58721 0.13760 0.13760 1.00000
  La2 La 0.13760 0.58721 0.13760 1.00000
  La3 La 0.13760 0.13760 0.58721 1.00000
  La4 La 0.13760 0.13760 0.13760 1.00000
  La5 La 0.18244 0.60585 0.60585 1.00000
  La6 La 0.60586 0.18243 0.60585 1.00000
  La7 La 0.60586 0.60585 0.18243 1.00000
  La8 La 0.60586 0.60585 0.60585 1.00000
  N1 N 0.89079 0.36974 0.36974 1.00000
  N2 N 0.36974 0.89079 0.36974 1.00000
  N3 N 0.36974 0.36974 0.89079 1.00000
  N4 N 0.36974 0.36974 0.36974 1.00000
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