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LiMg(MoN2)2

Alexandria ALEX

Alex-ID: agm018698643 · Space group: Cmcm (#63)

Basic Information

Formula
LiMg(MoN2)2
Alex-ID
agm018698643
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.96
ų
Cell a
5.2116
Å
Cell b
5.2116
Å
Cell c
10.5418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg(MoN2)2
Li
2.00 · 12.5%
Mg
2.00 · 12.5%
Mo
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3201
eV/atom
Formation energy
-0.5599
eV/atom
Corrected total energy
-122.9191
eV
Raw total energy
-122.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1185
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Li6MoN4 LiMo2N3 MoN2 MgMoN2

Computed at

2024-10-14 18:09:25.401696

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: agm018698643).

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 agm018698643
data_agm018698643
_cell_length_a     5.21161
_cell_length_b     5.21161
_cell_length_c     10.54182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.79432
_cell_volume       160.96177
_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 0.16039 0.83961 0.75000 1.00000
  Li2 Li 0.83961 0.16039 0.25000 1.00000
  Mg1 Mg 0.89160 0.10840 0.75000 1.00000
  Mg2 Mg 0.10840 0.89160 0.25000 1.00000
  Mo1 Mo 0.62359 0.37641 0.55367 1.00000
  Mo2 Mo 0.37641 0.62359 0.05367 1.00000
  Mo3 Mo 0.37641 0.62359 0.44633 1.00000
  Mo4 Mo 0.62359 0.37641 0.94633 1.00000
  N1 N 0.72751 0.27249 0.11003 1.00000
  N2 N 0.27249 0.72751 0.61003 1.00000
  N3 N 0.27249 0.72751 0.88997 1.00000
  N4 N 0.72751 0.27249 0.38997 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.55048 0.44952 0.75000 1.00000
  N8 N 0.44952 0.55048 0.25000 1.00000
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