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Mg3Nb2NiN6

Alexandria ALEX

Alex-ID: agm040243375 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Nb2NiN6
Alex-ID
agm040243375
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.42
ų
Cell a
5.3282
Å
Cell b
5.3282
Å
Cell c
5.3959
Å
α angle
80.47
°
β angle
80.47
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Nb2NiN6
Mg
3.00 · 25.0%
Nb
2.00 · 16.7%
Ni
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.9036
eV/atom
Corrected total energy
-89.2647
eV
Raw total energy
-89.2647
eV

Electronic Structure

Indirect band gap
0.4862
eV
Direct band gap
0.6139
eV
DOS at Fermi level
-0.1272
Total magnetisation
1.9979
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nb5N6 Mg2NbN3 Ni3N NiN2

Computed at

2024-10-15 01:09:34.236891

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: agm040243375).

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 agm040243375
data_agm040243375
_cell_length_a     5.32815
_cell_length_b     5.32815
_cell_length_c     5.39586
_cell_angle_alpha  80.47433
_cell_angle_beta   80.47433
_cell_angle_gamma  119.84468
_cell_volume       125.41587
_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 0.83895 0.16105 0.00000 1.00000
  Mg2 Mg 0.16105 0.83895 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.66840 0.33160 0.50000 1.00000
  Nb2 Nb 0.33160 0.66840 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  N1 N 0.57671 0.92067 0.73814 1.00000
  N2 N 0.73642 0.73642 0.25846 1.00000
  N3 N 0.42329 0.07933 0.26186 1.00000
  N4 N 0.92067 0.57671 0.73814 1.00000
  N5 N 0.26358 0.26358 0.74154 1.00000
  N6 N 0.07933 0.42329 0.26186 1.00000
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