Navigation

HEAS Data Platform · Materials Science Database

Ti3(NbW)2

Alexandria ALEX

Alex-ID: agm009732686 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(NbW)2
Alex-ID
agm009732686
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.11
ų
Cell a
5.3568
Å
Cell b
5.3568
Å
Cell c
5.4401
Å
α angle
85.02
°
β angle
85.02
°
γ angle
50.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(NbW)2
Ti
3.00 · 42.9%
Nb
2.00 · 28.6%
W
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-69.7345
eV
Raw total energy
-69.7345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.3029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

NbW Ti

Computed at

2024-04-06 15:04:39

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: agm009732686).

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 agm009732686
data_agm009732686
_cell_length_a     5.35680
_cell_length_b     5.35680
_cell_length_c     5.44014
_cell_angle_alpha  85.01908
_cell_angle_beta   85.01908
_cell_angle_gamma  50.04232
_cell_volume       119.10787
_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 0.70941 0.70941 0.15721 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.29059 0.29059 0.84279 1.00000
  Nb1 Nb 0.41745 0.41745 0.29351 1.00000
  Nb2 Nb 0.58255 0.58255 0.70649 1.00000
  W1 W 0.86233 0.86233 0.56750 1.00000
  W2 W 0.13767 0.13767 0.43250 1.00000
Get direct link