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Ti2Mn3MoN6

Alexandria ALEX

Alex-ID: agm030848870 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Mn3MoN6
Alex-ID
agm030848870
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.25
ų
Cell a
6.6995
Å
Cell b
6.6995
Å
Cell c
5.9124
Å
α angle
76.77
°
β angle
76.77
°
γ angle
25.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn3MoN6
Ti
2.00 · 16.7%
Mn
3.00 · 25.0%
Mo
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-0.8271
eV/atom
Corrected total energy
-111.7697
eV
Raw total energy
-111.7697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.8980
Total magnetisation
8.2664
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ti3MnN4 MnMoN2 MnN

Computed at

2024-08-08 02:31:47.562545

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: agm030848870).

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 agm030848870
data_agm030848870
_cell_length_a     6.69949
_cell_length_b     6.69949
_cell_length_c     5.91239
_cell_angle_alpha  76.77027
_cell_angle_beta   76.77027
_cell_angle_gamma  25.54782
_cell_volume       111.24755
_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 0.16297 0.16297 0.67349 1.00000
  Ti2 Ti 0.83703 0.83703 0.32651 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.16863 0.16863 0.17593 1.00000
  Mn3 Mn 0.83137 0.83137 0.82407 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.66928 0.66928 0.92755 1.00000
  N2 N 0.33126 0.33126 0.58081 1.00000
  N3 N 0.33072 0.33072 0.07245 1.00000
  N4 N 0.00702 0.00702 0.26209 1.00000
  N5 N 0.99298 0.99298 0.73791 1.00000
  N6 N 0.66874 0.66874 0.41919 1.00000
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