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Ti5WN6

Alexandria ALEX

Alex-ID: agm047721185 · Space group: C2/m (#12)

Basic Information

Formula
Ti5WN6
Alex-ID
agm047721185
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.56
ų
Cell a
5.2273
Å
Cell b
5.2273
Å
Cell c
5.2214
Å
α angle
80.37
°
β angle
80.37
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5WN6
Ti
5.00 · 41.7%
W
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-1.6247
eV/atom
Corrected total energy
-119.6396
eV
Raw total energy
-119.6396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
5.3736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

WN TiN

Computed at

2024-08-08 02:27:09.173554

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: agm047721185).

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 agm047721185
data_agm047721185
_cell_length_a     5.22731
_cell_length_b     5.22731
_cell_length_c     5.22137
_cell_angle_alpha  80.37069
_cell_angle_beta   80.37069
_cell_angle_gamma  119.91146
_cell_volume       116.56208
_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 0.66645 0.33355 0.50000 1.00000
  Ti2 Ti 0.33355 0.66645 0.50000 1.00000
  Ti3 Ti 0.83526 0.16474 0.00000 1.00000
  Ti4 Ti 0.16474 0.83526 0.00000 1.00000
  Ti5 Ti 0.50000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  N1 N 0.57739 0.91615 0.75196 1.00000
  N2 N 0.74615 0.74615 0.24730 1.00000
  N3 N 0.42261 0.08385 0.24804 1.00000
  N4 N 0.91615 0.57739 0.75196 1.00000
  N5 N 0.25385 0.25385 0.75270 1.00000
  N6 N 0.08385 0.42261 0.24804 1.00000
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