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Ti(NbW3)2

Alexandria ALEX

Alex-ID: agm005709276 · Space group: C2/m (#12)

Basic Information

Formula
Ti(NbW3)2
Alex-ID
agm005709276
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.42
ų
Cell a
3.1974
Å
Cell b
5.3297
Å
Cell c
9.4792
Å
α angle
75.49
°
β angle
80.29
°
γ angle
72.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(NbW3)2
Ti
1.00 · 11.1%
Nb
2.00 · 22.2%
W
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-106.2377
eV
Raw total energy
-106.2377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
5.9381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

NbW TiW4

Computed at

2023-07-09 19:39:29.491138

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: agm005709276).

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 agm005709276
data_agm005709276
_cell_length_a     3.19743
_cell_length_b     5.32975
_cell_length_c     9.47922
_cell_angle_alpha  75.49308
_cell_angle_beta   80.29036
_cell_angle_gamma  72.54472
_cell_volume       148.42153
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.33181 0.11237 0.22401 1.00000
  Nb2 Nb 0.66819 0.88763 0.77599 1.00000
  W1 W 0.66811 0.55290 0.11088 1.00000
  W2 W 0.33189 0.44710 0.88912 1.00000
  W3 W 0.33550 0.77515 0.55384 1.00000
  W4 W 0.00060 0.66461 0.33418 1.00000
  W5 W 0.99940 0.33539 0.66582 1.00000
  W6 W 0.66450 0.22485 0.44616 1.00000
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