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Mg3Ti(MoN3)2

Alexandria ALEX

Alex-ID: agm033459509 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Ti(MoN3)2
Alex-ID
agm033459509
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.60
ų
Cell a
6.9943
Å
Cell b
6.9943
Å
Cell c
6.1652
Å
α angle
73.79
°
β angle
73.79
°
γ angle
24.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Ti(MoN3)2
Mg
3.00 · 25.0%
Ti
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
-1.0707
eV/atom
Corrected total energy
-94.9036
eV
Raw total energy
-94.9036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
3.4805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

MgTiN2 MgMoN2

Computed at

2024-08-08 02:09:59.672548

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: agm033459509).

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 agm033459509
data_agm033459509
_cell_length_a     6.99428
_cell_length_b     6.99428
_cell_length_c     6.16516
_cell_angle_alpha  73.79177
_cell_angle_beta   73.79177
_cell_angle_gamma  24.66242
_cell_volume       120.60251
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.16310 0.16310 0.65540 1.00000
  Mg3 Mg 0.83690 0.83690 0.34460 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.17658 0.17658 0.14413 1.00000
  Mo2 Mo 0.82342 0.82342 0.85587 1.00000
  N1 N 0.66397 0.66397 0.40102 1.00000
  N2 N 0.33788 0.33788 0.09015 1.00000
  N3 N 0.33603 0.33603 0.59898 1.00000
  N4 N 0.99469 0.99469 0.73706 1.00000
  N5 N 0.00531 0.00531 0.26294 1.00000
  N6 N 0.66212 0.66212 0.90985 1.00000
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