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LiMg3Np3N8

Alexandria ALEX

Alex-ID: agm004701693 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiMg3Np3N8
Alex-ID
agm004701693
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.91
ų
Cell a
6.6231
Å
Cell b
6.6245
Å
Cell c
6.3344
Å
α angle
121.52
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg3Np3N8
Li
1.00 · 6.7%
Mg
3.00 · 20.0%
Np
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2894
eV/atom
Formation energy
-0.9251
eV/atom
Corrected total energy
-123.0160
eV
Raw total energy
-123.0160
eV

Electronic Structure

Indirect band gap
0.0307
eV
Direct band gap
0.0369
eV
DOS at Fermi level
11.1830
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Mg3NpN4 Li3NpN3 Np4N7 LiN3

Computed at

2023-02-08 19:14:05.347568

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: agm004701693).

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 agm004701693
data_agm004701693
_cell_length_a     6.62306
_cell_length_b     6.62447
_cell_length_c     6.33444
_cell_angle_alpha  121.51704
_cell_angle_beta   89.99797
_cell_angle_gamma  119.99576
_cell_volume       191.90769
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24559 0.49118 0.23678 1.00000
  N2 N 0.75441 0.50882 0.76322 1.00000
  N3 N 0.75595 0.51191 0.28800 1.00000
  N4 N 0.24405 0.48809 0.71200 1.00000
  N5 N 0.75600 0.03228 0.28821 1.00000
  N6 N 0.24400 0.96772 0.71179 1.00000
  N7 N 0.27629 0.03229 0.28822 1.00000
  N8 N 0.72371 0.96771 0.71178 1.00000
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