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TiMnN2

Alexandria ALEX

Alex-ID: agm011707486 · Space group: Fd-3m (#227)

Basic Information

Formula
TiMnN2
Alex-ID
agm011707486
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
144.54
ų
Cell a
5.8906
Å
Cell b
5.8906
Å
Cell c
5.8906
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnN2
Ti
4.00 · 25.0%
Mn
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-1.0827
eV/atom
Corrected total energy
-149.2005
eV
Raw total energy
-149.2005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
12.0542
Total magnetisation
7.9626
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

Ti3MnN4 MnN

Computed at

2024-08-08 01:04:33.330324

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: agm011707486).

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 agm011707486
data_agm011707486
_cell_length_a     5.89064
_cell_length_b     5.89064
_cell_length_c     5.89064
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       144.53504
_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 0.12500 0.12500 0.12500 1.00000
  Ti2 Ti 0.12500 0.62500 0.12500 1.00000
  Ti3 Ti 0.62500 0.12500 0.12500 1.00000
  Ti4 Ti 0.12500 0.12500 0.62500 1.00000
  Mn1 Mn 0.62500 0.62500 0.62500 1.00000
  Mn2 Mn 0.62500 0.12500 0.62500 1.00000
  Mn3 Mn 0.12500 0.62500 0.62500 1.00000
  Mn4 Mn 0.62500 0.62500 0.12500 1.00000
  N1 N 0.38306 0.87231 0.87231 1.00000
  N2 N 0.87231 0.87231 0.38306 1.00000
  N3 N 0.37769 0.37769 0.86694 1.00000
  N4 N 0.86694 0.37769 0.37769 1.00000
  N5 N 0.87231 0.38306 0.87231 1.00000
  N6 N 0.87231 0.87231 0.87231 1.00000
  N7 N 0.37769 0.37769 0.37769 1.00000
  N8 N 0.37769 0.86694 0.37769 1.00000
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