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LiMgN

Alexandria ALEX

Alex-ID: agm003211564 · Space group: Pnma (#62)

Basic Information

Formula
LiMgN
Alex-ID
agm003211564
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
127.59
ų
Cell a
3.5157
Å
Cell b
5.0356
Å
Cell c
7.2069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgN
Li
4.00 · 33.3%
Mg
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.7653
eV/atom
Corrected total energy
-55.0267
eV
Raw total energy
-55.0267
eV

Electronic Structure

Indirect band gap
2.2057
eV
Direct band gap
2.2057
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_66_spg62

Decomposition

LiMgN

Computed at

2021-12-04 06:43:44.419008

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: agm003211564).

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 agm003211564
data_agm003211564
_cell_length_a     3.51575
_cell_length_b     5.03561
_cell_length_c     7.20685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.58953
_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 0.75000 0.47139 0.09686 1.00000
  Li2 Li 0.25000 0.97139 0.40314 1.00000
  Li3 Li 0.25000 0.52861 0.90314 1.00000
  Li4 Li 0.75000 0.02861 0.59686 1.00000
  Mg1 Mg 0.75000 0.97865 0.14380 1.00000
  Mg2 Mg 0.25000 0.47865 0.35620 1.00000
  Mg3 Mg 0.25000 0.02135 0.85620 1.00000
  Mg4 Mg 0.75000 0.52135 0.64380 1.00000
  N1 N 0.75000 0.72989 0.37957 1.00000
  N2 N 0.25000 0.22989 0.12043 1.00000
  N3 N 0.25000 0.27011 0.62043 1.00000
  N4 N 0.75000 0.77011 0.87957 1.00000
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