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LiZr5N6

Alexandria ALEX

Alex-ID: agm034393641 · Space group: C2/m (#12)

Basic Information

Formula
LiZr5N6
Alex-ID
agm034393641
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.40
ų
Cell a
7.2205
Å
Cell b
7.2205
Å
Cell c
6.4924
Å
α angle
77.20
°
β angle
102.80
°
γ angle
154.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr5N6
Li
1.00 · 8.3%
Zr
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.7575
eV/atom
Corrected total energy
-113.4593
eV
Raw total energy
-113.4593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_306_spg71

Decomposition

LiZr4N5 ZrN

Computed at

2024-12-08 15:01:13

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: agm034393641).

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 agm034393641
data_agm034393641
_cell_length_a     7.22053
_cell_length_b     7.22053
_cell_length_c     6.49237
_cell_angle_alpha  77.20202
_cell_angle_beta   102.79798
_cell_angle_gamma  154.01899
_cell_volume       144.39962
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.83793 0.16207 0.17307 1.00000
  Zr2 Zr 0.16207 0.83793 0.82693 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.84081 0.15919 0.66401 1.00000
  Zr5 Zr 0.15919 0.84081 0.33599 1.00000
  N1 N 0.33094 0.66906 0.41583 1.00000
  N2 N 0.66678 0.33322 0.08541 1.00000
  N3 N 0.66906 0.33094 0.58417 1.00000
  N4 N 0.00121 0.99879 0.75872 1.00000
  N5 N 0.99879 0.00121 0.24128 1.00000
  N6 N 0.33322 0.66678 0.91459 1.00000
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