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Li2Zn(CrN2)3

Alexandria ALEX

Alex-ID: agm048580906 · Space group: C2/m (#12)

Basic Information

Formula
Li2Zn(CrN2)3
Alex-ID
agm048580906
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.99
ų
Cell a
4.8924
Å
Cell b
4.8924
Å
Cell c
5.3056
Å
α angle
82.23
°
β angle
82.23
°
γ angle
120.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn(CrN2)3
Li
2.00 · 16.7%
Zn
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.4739
eV/atom
Corrected total energy
-87.3777
eV
Raw total energy
-87.3777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.0824
Total magnetisation
1.2463
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

CrN2 Zn3CrN4 Li6CrN4 CrN

Computed at

2024-08-08 01:02:00.216623

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: agm048580906).

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 agm048580906
data_agm048580906
_cell_length_a     4.89244
_cell_length_b     4.89244
_cell_length_c     5.30560
_cell_angle_alpha  82.23137
_cell_angle_beta   82.23137
_cell_angle_gamma  120.74492
_cell_volume       104.98631
_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 0.66399 0.33601 0.00000 1.00000
  Li2 Li 0.33601 0.66399 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.81115 0.18885 0.50000 1.00000
  Cr2 Cr 0.18885 0.81115 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.57588 0.91084 0.27340 1.00000
  N2 N 0.76278 0.76278 0.70972 1.00000
  N3 N 0.42412 0.08916 0.72660 1.00000
  N4 N 0.91084 0.57588 0.27340 1.00000
  N5 N 0.23722 0.23722 0.29028 1.00000
  N6 N 0.08916 0.42412 0.72660 1.00000
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