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Ta3Ti2MnN6

Alexandria ALEX

Alex-ID: agm045168549 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Ti2MnN6
Alex-ID
agm045168549
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.14
ų
Cell a
5.3307
Å
Cell b
5.3307
Å
Cell c
5.3382
Å
α angle
80.64
°
β angle
80.64
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ti2MnN6
Ta
3.00 · 25.0%
Ti
2.00 · 16.7%
Mn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-1.2696
eV/atom
Corrected total energy
-123.4676
eV
Raw total energy
-123.4676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
3.7985
Total magnetisation
3.9668
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ta5N6 TaN Mn2N TiN

Computed at

2024-08-14 21:21:35.954083

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: agm045168549).

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 agm045168549
data_agm045168549
_cell_length_a     5.33074
_cell_length_b     5.33074
_cell_length_c     5.33817
_cell_angle_alpha  80.63706
_cell_angle_beta   80.63706
_cell_angle_gamma  120.05667
_cell_volume       124.13870
_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
  Ta1 Ta 0.84611 0.15389 0.50000 1.00000
  Ta2 Ta 0.15389 0.84611 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.66477 0.33523 0.00000 1.00000
  Ti2 Ti 0.33523 0.66477 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.57344 0.91722 0.25482 1.00000
  N2 N 0.74155 0.74155 0.76981 1.00000
  N3 N 0.42656 0.08278 0.74518 1.00000
  N4 N 0.91722 0.57344 0.25482 1.00000
  N5 N 0.25845 0.25845 0.23019 1.00000
  N6 N 0.08278 0.42656 0.74518 1.00000
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