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Ti2MnN3

Alexandria ALEX

Alex-ID: agm019869717 · Space group: C2/m (#12)

Basic Information

Formula
Ti2MnN3
Alex-ID
agm019869717
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.03
ų
Cell a
5.2023
Å
Cell b
5.2023
Å
Cell c
5.1606
Å
α angle
80.70
°
β angle
80.70
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2MnN3
Ti
4.00 · 33.3%
Mn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-1.3363
eV/atom
Corrected total energy
-113.6698
eV
Raw total energy
-113.6698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.2885
Total magnetisation
6.0757
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Ti3MnN4 MnN

Computed at

2024-08-08 01:15:14.390247

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: agm019869717).

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 agm019869717
data_agm019869717
_cell_length_a     5.20226
_cell_length_b     5.20226
_cell_length_c     5.16064
_cell_angle_alpha  80.70401
_cell_angle_beta   80.70401
_cell_angle_gamma  120.32301
_cell_volume       114.02766
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.17039 0.82961 0.50000 1.00000
  Ti4 Ti 0.82961 0.17039 0.50000 1.00000
  Mn1 Mn 0.33186 0.66814 0.00000 1.00000
  Mn2 Mn 0.66814 0.33186 0.00000 1.00000
  N1 N 0.24410 0.24410 0.25354 1.00000
  N2 N 0.75590 0.75590 0.74646 1.00000
  N3 N 0.91352 0.58394 0.25328 1.00000
  N4 N 0.58394 0.91352 0.25328 1.00000
  N5 N 0.41606 0.08648 0.74672 1.00000
  N6 N 0.08648 0.41606 0.74672 1.00000
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