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TiWN3

Alexandria ALEX

Alex-ID: agm005285314 · Space group: P-1 (#2)

Basic Information

Formula
TiWN3
Alex-ID
agm005285314
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.70
ų
Cell a
5.3824
Å
Cell b
8.0673
Å
Cell c
8.1217
Å
α angle
85.68
°
β angle
86.32
°
γ angle
70.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiWN3
Ti
4.00 · 20.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3077
eV/atom
Formation energy
-0.7960
eV/atom
Corrected total energy
-194.7413
eV
Raw total energy
-194.7413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
6.6226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4507_spg2

Decomposition

Ti5N6 W2N3 N2

Computed at

2023-05-08 06:18:20.236510

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: agm005285314).

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 agm005285314
data_agm005285314
_cell_length_a     5.38240
_cell_length_b     8.06729
_cell_length_c     8.12166
_cell_angle_alpha  85.68120
_cell_angle_beta   86.32074
_cell_angle_gamma  70.75146
_cell_volume       331.70445
_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 0.04854 0.25221 0.71086 1.00000
  Ti2 Ti 0.95146 0.74779 0.28914 1.00000
  Ti3 Ti 0.31925 0.90203 0.51462 1.00000
  Ti4 Ti 0.68075 0.09797 0.48538 1.00000
  W1 W 0.09122 0.90933 0.85714 1.00000
  W2 W 0.90878 0.09067 0.14286 1.00000
  W3 W 0.38304 0.54258 0.65488 1.00000
  W4 W 0.61696 0.45742 0.34512 1.00000
  N1 N 0.90991 0.00004 0.67298 1.00000
  N2 N 0.09009 0.99996 0.32702 1.00000
  N3 N 0.89259 0.86915 0.05967 1.00000
  N4 N 0.10741 0.13085 0.94033 1.00000
  N5 N 0.39992 0.74582 0.75729 1.00000
  N6 N 0.60008 0.25418 0.24271 1.00000
  N7 N 0.28230 0.64318 0.42712 1.00000
  N8 N 0.71770 0.35682 0.57288 1.00000
  N9 N 0.13376 0.45952 0.74899 1.00000
  N10 N 0.86624 0.54048 0.25101 1.00000
  N11 N 0.66348 0.86982 0.42451 1.00000
  N12 N 0.33652 0.13018 0.57549 1.00000
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