Navigation

HEAS Data Platform · Materials Science Database

Ti8WN4

Alexandria ALEX

Alex-ID: agm097907934 · Space group: Pm (#6)

Basic Information

Formula
Ti8WN4
Alex-ID
agm097907934
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
165.82
ų
Cell a
2.9425
Å
Cell b
8.1247
Å
Cell c
8.0495
Å
α angle
59.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8WN4
Ti
8.00 · 61.5%
W
1.00 · 7.7%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
-1.1647
eV/atom
Corrected total energy
-123.0641
eV
Raw total energy
-123.0641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
10.3543
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

TiW8 Ti4N3 Ti2N

Computed at

2025-06-17 14:58:31

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: agm097907934).

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 agm097907934
data_agm097907934
_cell_length_a     2.94253
_cell_length_b     8.12467
_cell_length_c     8.04951
_cell_angle_alpha  59.50626
_cell_angle_beta   90.00198
_cell_angle_gamma  89.99986
_cell_volume       165.82288
_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 0.80766 0.26731 0.07057 1.00000
  Ti2 Ti 0.80759 0.59910 0.11072 1.00000
  Ti3 Ti 0.30776 0.61123 0.76859 1.00000
  Ti4 Ti 0.80781 0.29823 0.72281 1.00000
  Ti5 Ti 0.80774 0.91535 0.40600 1.00000
  Ti6 Ti 0.30774 0.24472 0.39893 1.00000
  Ti7 Ti 0.30770 0.60256 0.40778 1.00000
  Ti8 Ti 0.80779 0.93715 0.74605 1.00000
  W1 W 0.30754 0.96574 0.04651 1.00000
  N1 N 0.80759 0.78674 0.23436 1.00000
  N2 N 0.30760 0.43348 0.08312 1.00000
  N3 N 0.80771 0.40899 0.42558 1.00000
  N4 N 0.30777 0.92940 0.57900 1.00000
Get direct link