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Ti2NbW

Alexandria ALEX

Alex-ID: agm005652058 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2NbW
Alex-ID
agm005652058
Elements
3
Sites
4
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
67.57
ų
Cell a
2.8181
Å
Cell b
2.7873
Å
Cell c
9.5801
Å
α angle
84.37
°
β angle
107.06
°
γ angle
110.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2NbW
Ti
2.00 · 50.0%
Nb
1.00 · 25.0%
W
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-38.7869
eV
Raw total energy
-38.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4679
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_6923_spg65

Decomposition

NbW Ti

Computed at

2023-07-13 16:39:49.643213

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: agm005652058).

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 agm005652058
data_agm005652058
_cell_length_a     2.81812
_cell_length_b     2.78733
_cell_length_c     9.58012
_cell_angle_alpha  84.36523
_cell_angle_beta   107.06090
_cell_angle_gamma  110.06713
_cell_volume       67.57286
_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 0.03836 0.10573 0.76854 1.00000
  Ti2 Ti 0.56498 0.10742 0.29175 1.00000
  Nb1 Nb 0.80227 0.60589 0.03014 1.00000
  W1 W 0.30152 0.60680 0.53020 1.00000
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