Navigation

HEAS Data Platform · Materials Science Database

Li4ZnN2

Alexandria ALEX

Alex-ID: agm096773531 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Li4ZnN2
Alex-ID
agm096773531
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
85.63
ų
Cell a
3.7352
Å
Cell b
3.4920
Å
Cell c
6.5650
Å
α angle
90.00
°
β angle
89.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4ZnN2
Li
4.00 · 57.1%
Zn
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3086
eV/atom
Formation energy
-0.1814
eV/atom
Corrected total energy
-26.1081
eV
Raw total energy
-26.1081
eV

Electronic Structure

Indirect band gap
0.1365
eV
Direct band gap
0.4265
eV
DOS at Fermi level
0.3372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

Li4ZnN2

Computed at

2025-04-10 21:15:22

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: agm096773531).

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 agm096773531
data_agm096773531
_cell_length_a     3.73523
_cell_length_b     3.49202
_cell_length_c     6.56505
_cell_angle_alpha  90.00000
_cell_angle_beta   89.78673
_cell_angle_gamma  90.00000
_cell_volume       85.63052
_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 0.50590 0.00000 0.34358 1.00000
  Li2 Li 0.99215 0.50000 0.66918 1.00000
  Li3 Li 0.01726 0.50000 0.32211 1.00000
  Li4 Li 0.48105 0.00000 0.67053 1.00000
  Zn1 Zn 0.94354 0.00000 0.99956 1.00000
  N1 N 0.05944 0.50000 0.99441 1.00000
  N2 N 0.50065 0.50000 0.50063 1.00000
Get direct link