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Li4MoN3

Alexandria ALEX

Alex-ID: agm006100713 · Space group: Cc (#9)

Basic Information

Formula
Li4MoN3
Alex-ID
agm006100713
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
188.69
ų
Cell a
5.5194
Å
Cell b
5.7800
Å
Cell c
7.2234
Å
α angle
108.59
°
β angle
90.00
°
γ angle
118.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4MoN3
Mo
2.00 · 12.5%
N
6.00 · 37.5%
Li
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-0.6321
eV/atom
Corrected total energy
-94.8009
eV
Raw total energy
-94.8009
eV

Electronic Structure

Indirect band gap
0.3942
eV
Direct band gap
0.4529
eV
DOS at Fermi level
0.0246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_81_spg9

Decomposition

MoN Li6MoN4

Computed at

2023-09-28 22:04:02.749451

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: agm006100713).

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 agm006100713
data_agm006100713
_cell_length_a     5.51938
_cell_length_b     5.78000
_cell_length_c     7.22343
_cell_angle_alpha  108.58759
_cell_angle_beta   90.00229
_cell_angle_gamma  118.51794
_cell_volume       188.68669
_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
  Mo1 Mo 0.60227 0.95723 0.74542 1.00000
  Mo2 Mo 0.35496 0.95722 0.24544 1.00000
  N1 N 0.64583 0.31679 0.85659 1.00000
  N2 N 0.67097 0.31680 0.35659 1.00000
  N3 N 0.27924 0.62011 0.61893 1.00000
  N4 N 0.34087 0.62011 0.11892 1.00000
  N5 N 0.88286 0.89036 0.79690 1.00000
  N6 N 0.00750 0.89036 0.29690 1.00000
  Li1 Li 0.26229 0.23396 0.93629 1.00000
  Li2 Li 0.97168 0.23397 0.43629 1.00000
  Li3 Li 0.54010 0.42829 0.63680 1.00000
  Li4 Li 0.88819 0.42829 0.13680 1.00000
  Li5 Li 0.04454 0.60303 0.83202 1.00000
  Li6 Li 0.55849 0.60302 0.33202 1.00000
  Li7 Li 0.00825 0.72997 0.52689 1.00000
  Li8 Li 0.72172 0.72997 0.02689 1.00000
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