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Mg(NiN)2

Alexandria ALEX

Alex-ID: agm005226928 · Space group: P-4m2 (#115)

Basic Information

Formula
Mg(NiN)2
Alex-ID
agm005226928
Elements
3
Sites
5
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
62.98
ų
Cell a
3.4856
Å
Cell b
3.4858
Å
Cell c
5.1831
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(NiN)2
Mg
1.00 · 20.0%
Ni
2.00 · 40.0%
N
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3411
eV/atom
Formation energy
-0.0076
eV/atom
Corrected total energy
-29.1052
eV
Raw total energy
-29.1052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.9584
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB2C2_1025_spg115

Decomposition

Ni3N Mg3N2 NiN2

Computed at

2023-04-20 19:31:48.845137

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: agm005226928).

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 agm005226928
data_agm005226928
_cell_length_a     3.48563
_cell_length_b     3.48578
_cell_length_c     5.18314
_cell_angle_alpha  90.00350
_cell_angle_beta   89.97563
_cell_angle_gamma  90.02933
_cell_volume       62.97585
_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
  Mg1 Mg 1.00000 0.00003 0.25001 1.00000
  Ni1 Ni 0.50019 0.50000 0.98034 1.00000
  Ni2 Ni 0.49981 0.49999 0.51965 1.00000
  N1 N 0.49984 0.99997 0.49900 1.00000
  N2 N 0.00016 0.50001 0.00100 1.00000
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