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Ti5(Nb2W)2

Alexandria ALEX

Alex-ID: agm005676196 · Space group: P-1 (#2)

Basic Information

Formula
Ti5(Nb2W)2
Alex-ID
agm005676196
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.20
ų
Cell a
2.9210
Å
Cell b
8.1032
Å
Cell c
9.5437
Å
α angle
91.92
°
β angle
70.12
°
γ angle
69.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(Nb2W)2
Ti
5.00 · 45.5%
Nb
4.00 · 36.4%
W
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2115
eV/atom
Formation energy
0.1791
eV/atom
Corrected total energy
-103.6901
eV
Raw total energy
-103.6901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
13.8740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_166_spg10

Decomposition

Nb15W NbW Ti

Computed at

2023-06-22 17:43:15.250303

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: agm005676196).

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 agm005676196
data_agm005676196
_cell_length_a     2.92097
_cell_length_b     8.10323
_cell_length_c     9.54366
_cell_angle_alpha  91.92368
_cell_angle_beta   70.12018
_cell_angle_gamma  69.65186
_cell_volume       196.19953
_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 0.96570 0.12560 0.68390 1.00000
  Ti2 Ti 0.03430 0.87440 0.31610 1.00000
  Ti3 Ti 0.60057 0.66946 0.51760 1.00000
  Ti4 Ti 0.50000 0.00000 0.00000 1.00000
  Ti5 Ti 0.39943 0.33054 0.48240 1.00000
  Nb1 Nb 0.38796 0.18117 0.23763 1.00000
  Nb2 Nb 0.85310 0.32950 0.97990 1.00000
  Nb3 Nb 0.61204 0.81883 0.76237 1.00000
  Nb4 Nb 0.14690 0.67050 0.02010 1.00000
  W1 W 0.70768 0.52585 0.25531 1.00000
  W2 W 0.29232 0.47415 0.74469 1.00000
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