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Ti4Nb10W

Alexandria ALEX

Alex-ID: agm005994314 · Space group: I4/m (#87)

Basic Information

Formula
Ti4Nb10W
Alex-ID
agm005994314
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
302.27
ų
Cell a
6.2801
Å
Cell b
7.6153
Å
Cell c
7.6152
Å
α angle
80.21
°
β angle
65.65
°
γ angle
65.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Nb10W
Ti
4.00 · 26.7%
Nb
10.00 · 66.7%
W
1.00 · 6.7%

Energy & Stability

Energy above hull
0.8508
eV/atom
Formation energy
0.8277
eV/atom
Corrected total energy
-132.8147
eV
Raw total energy
-132.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.0337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Nb15W NbW Ti

Computed at

2023-08-08 17:45:56.851291

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: agm005994314).

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 agm005994314
data_agm005994314
_cell_length_a     6.28012
_cell_length_b     7.61528
_cell_length_c     7.61520
_cell_angle_alpha  80.20992
_cell_angle_beta   65.64799
_cell_angle_gamma  65.64828
_cell_volume       302.27412
_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 0.40017 0.80099 0.39868 1.00000
  Ti2 Ti 0.79887 0.60129 0.80097 1.00000
  Ti3 Ti 0.20113 0.39871 0.19903 1.00000
  Ti4 Ti 0.59983 0.19901 0.60132 1.00000
  Nb1 Nb 0.25001 0.50000 0.50000 1.00000
  Nb2 Nb 0.65094 0.30189 0.89792 1.00000
  Nb3 Nb 0.04715 0.10211 0.30189 1.00000
  Nb4 Nb 0.45115 0.89789 0.69811 1.00000
  Nb5 Nb 0.85075 0.69811 0.10208 1.00000
  Nb6 Nb 0.34906 0.69811 0.10208 1.00000
  Nb7 Nb 0.74999 0.50000 0.50000 1.00000
  Nb8 Nb 0.14925 0.30189 0.89792 1.00000
  Nb9 Nb 0.54885 0.10211 0.30189 1.00000
  Nb10 Nb 0.95285 0.89789 0.69811 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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