Navigation

HEAS Data Platform · Materials Science Database

Mg3Ti(NbN3)2

Alexandria ALEX

Alex-ID: agm041173239 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Ti(NbN3)2
Alex-ID
agm041173239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.49
ų
Cell a
5.3096
Å
Cell b
5.3096
Å
Cell c
5.4365
Å
α angle
80.65
°
β angle
80.65
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ti(NbN3)2
Mg
3.00 · 25.0%
Ti
1.00 · 8.3%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-1.2888
eV/atom
Corrected total energy
-95.9982
eV
Raw total energy
-95.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.6086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

MgTi4N5 Mg2NbN3 NbN

Computed at

2024-10-15 01:00:47.468971

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: agm041173239).

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 agm041173239
data_agm041173239
_cell_length_a     5.30959
_cell_length_b     5.30959
_cell_length_c     5.43653
_cell_angle_alpha  80.65298
_cell_angle_beta   80.65298
_cell_angle_gamma  120.02873
_cell_volume       125.49144
_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 0.83486 0.16514 0.00000 1.00000
  Mg2 Mg 0.16514 0.83486 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.66672 0.33328 0.50000 1.00000
  Nb2 Nb 0.33328 0.66672 0.50000 1.00000
  N1 N 0.59032 0.91982 0.74085 1.00000
  N2 N 0.75049 0.75049 0.26022 1.00000
  N3 N 0.40968 0.08018 0.25915 1.00000
  N4 N 0.91982 0.59032 0.74085 1.00000
  N5 N 0.24951 0.24951 0.73978 1.00000
  N6 N 0.08018 0.40968 0.25915 1.00000
Get direct link