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TiSe2N

Alexandria ALEX

Alex-ID: agm002860412 · Space group: I-42d (#122)

Basic Information

Formula
TiSe2N
Alex-ID
agm002860412
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
158.62
ų
Cell a
5.3229
Å
Cell b
5.3229
Å
Cell c
6.7460
Å
α angle
66.76
°
β angle
66.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSe2N
N
2.00 · 25.0%
Se
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3799
eV/atom
Formation energy
0.4289
eV/atom
Corrected total energy
-42.2261
eV
Raw total energy
-42.2261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3766
Total magnetisation
1.4111
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Se TiN

Computed at

2015-03-25 12:28:22

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: agm002860412).

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 agm002860412
data_agm002860412
_cell_length_a     5.32287
_cell_length_b     5.32287
_cell_length_c     6.74604
_cell_angle_alpha  66.76406
_cell_angle_beta   66.76406
_cell_angle_gamma  90.00000
_cell_volume       158.62064
_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
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.57952 0.12500 0.25000 1.00000
  Se2 Se 0.17048 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.42048 0.75000 1.00000
  Se4 Se 0.87500 0.82952 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
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