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Li2Mn3ZnN6

Alexandria ALEX

Alex-ID: agm048985274 · Space group: C2/m (#12)

Basic Information

Formula
Li2Mn3ZnN6
Alex-ID
agm048985274
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.09
ų
Cell a
4.9908
Å
Cell b
4.9908
Å
Cell c
5.2742
Å
α angle
81.03
°
β angle
81.03
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn3ZnN6
Li
2.00 · 16.7%
Mn
3.00 · 25.0%
Zn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.3602
eV/atom
Corrected total energy
-84.6517
eV
Raw total energy
-84.6517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
4.3137
Total magnetisation
7.1166
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Li3(MnN2)2 LiN3 Zn MnN

Computed at

2024-08-14 10:20:51.534881

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: agm048985274).

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 agm048985274
data_agm048985274
_cell_length_a     4.99085
_cell_length_b     4.99085
_cell_length_c     5.27424
_cell_angle_alpha  81.02612
_cell_angle_beta   81.02612
_cell_angle_gamma  120.00494
_cell_volume       108.08868
_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 0.66604 0.33396 0.00000 1.00000
  Li2 Li 0.33396 0.66604 0.00000 1.00000
  Mn1 Mn 0.83007 0.16993 0.50000 1.00000
  Mn2 Mn 0.16993 0.83007 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.57580 0.90490 0.28399 1.00000
  N2 N 0.76735 0.76735 0.71354 1.00000
  N3 N 0.42420 0.09510 0.71601 1.00000
  N4 N 0.90490 0.57580 0.28399 1.00000
  N5 N 0.23265 0.23265 0.28646 1.00000
  N6 N 0.09510 0.42420 0.71601 1.00000
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