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TaTi(MnN2)2

Alexandria ALEX

Alex-ID: agm018936047 · Space group: Imma (#74)

Basic Information

Formula
TaTi(MnN2)2
Alex-ID
agm018936047
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
163.02
ų
Cell a
6.0929
Å
Cell b
6.0929
Å
Cell c
6.0929
Å
α angle
118.83
°
β angle
118.50
°
γ angle
92.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi(MnN2)2
Ta
2.00 · 12.5%
Ti
2.00 · 12.5%
Mn
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
-0.9061
eV/atom
Corrected total energy
-154.2905
eV
Raw total energy
-154.2905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.1919
Total magnetisation
15.3725
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ti3MnN4 Mn2N Ta3N5 MnN

Computed at

2024-06-27 09:38:57.179915

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: agm018936047).

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 agm018936047
data_agm018936047
_cell_length_a     6.09290
_cell_length_b     6.09290
_cell_length_c     6.09290
_cell_angle_alpha  118.82808
_cell_angle_beta   118.50475
_cell_angle_gamma  92.32601
_cell_volume       163.01698
_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 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.00000 1.00000
  N1 N 0.24955 0.73796 0.98840 1.00000
  N2 N 0.24955 0.26115 0.51160 1.00000
  N3 N 0.75045 0.73885 0.48840 1.00000
  N4 N 0.75045 0.26204 0.01160 1.00000
  N5 N 0.23566 0.24944 0.98622 1.00000
  N6 N 0.76321 0.24944 0.51378 1.00000
  N7 N 0.23679 0.75056 0.48622 1.00000
  N8 N 0.76434 0.75056 0.01378 1.00000
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