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TiNb4W

Alexandria ALEX

Alex-ID: agm070323693 · Space group: C2/m (#12)

Basic Information

Formula
TiNb4W
Alex-ID
agm070323693
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.53
ų
Cell a
5.4255
Å
Cell b
5.4255
Å
Cell c
5.6692
Å
α angle
58.80
°
β angle
121.20
°
γ angle
129.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb4W
Ti
1.00 · 16.7%
Nb
4.00 · 66.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.0130
eV/atom
Corrected total energy
-61.2052
eV
Raw total energy
-61.2052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
9.5372
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_687_spg12

Decomposition

Nb15W NbW Ti

Computed at

2025-04-14 13:18:57

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: agm070323693).

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 agm070323693
data_agm070323693
_cell_length_a     5.42554
_cell_length_b     5.42554
_cell_length_c     5.66924
_cell_angle_alpha  58.80189
_cell_angle_beta   121.19811
_cell_angle_gamma  129.51922
_cell_volume       105.53498
_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 0.50000 1.00000
  Nb1 Nb 0.33994 0.66006 0.66946 1.00000
  Nb2 Nb 0.66006 0.33994 0.33054 1.00000
  Nb3 Nb 0.32494 0.67506 0.15606 1.00000
  Nb4 Nb 0.67506 0.32494 0.84394 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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