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MnNi2N

Alexandria ALEX

Alex-ID: agm002859639 · Space group: I-42d (#122)

Basic Information

Formula
MnNi2N
Alex-ID
agm002859639
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
86.16
ų
Cell a
6.5489
Å
Cell b
6.5489
Å
Cell c
5.0478
Å
α angle
49.56
°
β angle
49.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi2N
Ni
4.00 · 50.0%
Mn
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3246
eV/atom
Formation energy
0.0908
eV/atom
Corrected total energy
-56.6535
eV
Raw total energy
-56.6535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8666
Total magnetisation
6.4660
μB

Additional Information

Prototype ID

ABC2_262_spg122

Decomposition

Ni MnN

Computed at

2016-12-29 19:56:31

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: agm002859639).

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 agm002859639
data_agm002859639
_cell_length_a     6.54895
_cell_length_b     6.54895
_cell_length_c     5.04779
_cell_angle_alpha  49.55677
_cell_angle_beta   49.55677
_cell_angle_gamma  90.00000
_cell_volume       86.16093
_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
  Ni1 Ni 0.51129 0.12500 0.25000 1.00000
  Ni2 Ni 0.23871 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.48871 0.75000 1.00000
  Ni4 Ni 0.87500 0.76129 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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