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Ti2Nb3W

Alexandria ALEX

Alex-ID: agm005706140 · Space group: C2/c (#15)

Basic Information

Formula
Ti2Nb3W
Alex-ID
agm005706140
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.53
ų
Cell a
5.2809
Å
Cell b
5.2809
Å
Cell c
9.1312
Å
α angle
101.01
°
β angle
120.16
°
γ angle
78.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb3W
Ti
4.00 · 33.3%
Nb
6.00 · 50.0%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2125
eV/atom
Formation energy
0.1793
eV/atom
Corrected total energy
-115.7532
eV
Raw total energy
-115.7532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
16.9233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_849_spg15

Decomposition

Nb15W NbW Ti

Computed at

2023-08-25 07:53:36.527306

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: agm005706140).

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 agm005706140
data_agm005706140
_cell_length_a     5.28094
_cell_length_b     5.28093
_cell_length_c     9.13123
_cell_angle_alpha  101.00895
_cell_angle_beta   120.15970
_cell_angle_gamma  78.52678
_cell_volume       214.53296
_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 0.74218 0.11781 0.37363 1.00000
  Ti2 Ti 0.25782 0.88219 0.62637 1.00000
  Ti3 Ti 0.75582 0.63145 0.87363 1.00000
  Ti4 Ti 0.24418 0.36855 0.12637 1.00000
  Nb1 Nb 0.69350 0.66416 0.51489 1.00000
  Nb2 Nb 0.30650 0.33584 0.48511 1.00000
  Nb3 Nb 0.64927 0.17861 0.98511 1.00000
  Nb4 Nb 0.86204 0.11204 0.75000 1.00000
  Nb5 Nb 0.35073 0.82139 0.01489 1.00000
  Nb6 Nb 0.13796 0.88796 0.25000 1.00000
  W1 W 0.80371 0.55371 0.25000 1.00000
  W2 W 0.19629 0.44629 0.75000 1.00000
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