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Mg2TiN2

Alexandria ALEX

Alex-ID: agm005507431 · Space group: C2/m (#12)

Basic Information

Formula
Mg2TiN2
Alex-ID
agm005507431
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.91
ų
Cell a
5.4125
Å
Cell b
5.4125
Å
Cell c
6.1708
Å
α angle
70.76
°
β angle
70.76
°
γ angle
48.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TiN2
Mg
4.00 · 40.0%
Ti
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-1.0278
eV/atom
Corrected total energy
-64.2559
eV
Raw total energy
-64.2559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1151
eV
DOS at Fermi level
2.6413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_245_spg12

Decomposition

MgTi4N5 Mg3N2 Mg

Computed at

2023-03-20 11:29:59.893540

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: agm005507431).

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 agm005507431
data_agm005507431
_cell_length_a     5.41253
_cell_length_b     5.41253
_cell_length_c     6.17084
_cell_angle_alpha  70.75841
_cell_angle_beta   70.75841
_cell_angle_gamma  48.32202
_cell_volume       125.90658
_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 0.66654 0.66654 0.41368 1.00000
  Mg2 Mg 0.33346 0.33346 0.58632 1.00000
  Mg3 Mg 0.00511 0.00511 0.26505 1.00000
  Mg4 Mg 0.99489 0.99489 0.73495 1.00000
  Ti1 Ti 0.34461 0.34461 0.11043 1.00000
  Ti2 Ti 0.65539 0.65539 0.88957 1.00000
  N1 N 0.17693 0.17693 0.39177 1.00000
  N2 N 0.82307 0.82307 0.60823 1.00000
  N3 N 0.50082 0.50082 0.77018 1.00000
  N4 N 0.49918 0.49918 0.22982 1.00000
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