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Ti(ZnN)2

Alexandria ALEX

Alex-ID: agm005507481 · Space group: C2/m (#12)

Basic Information

Formula
Ti(ZnN)2
Alex-ID
agm005507481
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.77
ų
Cell a
5.5256
Å
Cell b
5.5256
Å
Cell c
6.0226
Å
α angle
67.50
°
β angle
67.50
°
γ angle
46.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(ZnN)2
Ti
2.00 · 20.0%
Zn
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4626
eV/atom
Formation energy
-0.3646
eV/atom
Corrected total energy
-56.3591
eV
Raw total energy
-56.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1547
eV
DOS at Fermi level
2.5194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1859_spg12

Decomposition

TiZnN2 Zn

Computed at

2023-03-20 11:42:29.658729

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: agm005507481).

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 agm005507481
data_agm005507481
_cell_length_a     5.52555
_cell_length_b     5.52555
_cell_length_c     6.02257
_cell_angle_alpha  67.50466
_cell_angle_beta   67.50466
_cell_angle_gamma  46.76568
_cell_volume       121.77323
_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 0.34520 0.34520 0.11165 1.00000
  Ti2 Ti 0.65480 0.65480 0.88835 1.00000
  Zn1 Zn 0.67132 0.67132 0.38453 1.00000
  Zn2 Zn 0.32868 0.32868 0.61547 1.00000
  Zn3 Zn 0.00136 0.00136 0.25121 1.00000
  Zn4 Zn 0.99864 0.99864 0.74879 1.00000
  N1 N 0.16381 0.16381 0.38527 1.00000
  N2 N 0.83619 0.83619 0.61473 1.00000
  N3 N 0.51305 0.51305 0.75816 1.00000
  N4 N 0.48695 0.48695 0.24184 1.00000
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