Navigation

HEAS Data Platform · Materials Science Database

TiNi6W

Alexandria ALEX

Alex-ID: agm005804909 · Space group: P-6m2 (#187)

Basic Information

Formula
TiNi6W
Alex-ID
agm005804909
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
95.03
ų
Cell a
4.2576
Å
Cell b
5.0768
Å
Cell c
5.0768
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNi6W
Ti
1.00 · 12.5%
Ni
6.00 · 75.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.2743
eV/atom
Corrected total energy
-57.7460
eV
Raw total energy
-57.7460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.9278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Ni7W2 W TiNi3

Computed at

2023-07-25 06:20:34.537570

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: agm005804909).

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 agm005804909
data_agm005804909
_cell_length_a     4.25760
_cell_length_b     5.07677
_cell_length_c     5.07677
_cell_angle_alpha  119.99762
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.03435
_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 0.50000 0.41660 0.58340 1.00000
  Ni1 Ni 0.00000 0.07742 0.41373 1.00000
  Ni2 Ni 0.00000 0.58627 0.92258 1.00000
  Ni3 Ni 0.00000 0.58632 0.41368 1.00000
  Ni4 Ni 0.50000 0.41805 0.08413 1.00000
  Ni5 Ni 0.50000 0.91587 0.58195 1.00000
  Ni6 Ni 0.50000 0.91584 0.08416 1.00000
  W1 W 0.00000 0.08332 0.91668 1.00000
Get direct link