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HEAS Data Platform · Materials Science Database

Mn(NiN)3

Alexandria ALEX

Alex-ID: agm005226566 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Mn(NiN)3
Alex-ID
agm005226566
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
164.48
ų
Cell a
7.6145
Å
Cell b
7.6145
Å
Cell c
3.2758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(NiN)3
Mn
2.00 · 14.3%
Ni
6.00 · 42.9%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.0271
eV/atom
Corrected total energy
-101.1372
eV
Raw total energy
-101.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9427
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_50_spg176

Decomposition

Mn3NiN4 Ni3N NiN2

Computed at

2023-05-06 17:57:19.120026

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: agm005226566).

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 agm005226566
data_agm005226566
_cell_length_a     7.61449
_cell_length_b     7.61449
_cell_length_c     3.27575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.48402
_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
  Mn1 Mn 0.66667 0.33333 0.75000 1.00000
  Mn2 Mn 0.33333 0.66667 0.25000 1.00000
  Ni1 Ni 0.76169 0.64149 0.25000 1.00000
  Ni2 Ni 0.87980 0.23831 0.25000 1.00000
  Ni3 Ni 0.35851 0.12020 0.25000 1.00000
  Ni4 Ni 0.23831 0.35851 0.75000 1.00000
  Ni5 Ni 0.12020 0.76169 0.75000 1.00000
  Ni6 Ni 0.64149 0.87980 0.75000 1.00000
  N1 N 0.84390 0.59465 0.75000 1.00000
  N2 N 0.75075 0.15610 0.75000 1.00000
  N3 N 0.40535 0.24925 0.75000 1.00000
  N4 N 0.15610 0.40535 0.25000 1.00000
  N5 N 0.24925 0.84390 0.25000 1.00000
  N6 N 0.59465 0.75075 0.25000 1.00000
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