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TaTi2W

Alexandria ALEX

Alex-ID: agm005709018 · Space group: C2/m (#12)

Basic Information

Formula
TaTi2W
Alex-ID
agm005709018
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.28
ų
Cell a
4.5797
Å
Cell b
4.5613
Å
Cell c
13.8708
Å
α angle
109.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi2W
Ta
4.00 · 25.0%
Ti
8.00 · 50.0%
W
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-161.7879
eV
Raw total energy
-161.7879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
27.2505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3934_spg8

Decomposition

Ta3W4 Ta3W2 Ti

Computed at

2023-07-13 17:51:09.953866

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: agm005709018).

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 agm005709018
data_agm005709018
_cell_length_a     4.57969
_cell_length_b     4.56130
_cell_length_c     13.87081
_cell_angle_alpha  109.41315
_cell_angle_beta   89.99946
_cell_angle_gamma  89.99992
_cell_volume       273.27831
_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
  Ta1 Ta 0.75002 0.43723 0.43909 1.00000
  Ta2 Ta 0.24998 0.56277 0.56091 1.00000
  Ta3 Ta 0.75001 0.56273 0.06092 1.00000
  Ta4 Ta 0.24999 0.43727 0.93908 1.00000
  Ti1 Ti 0.25003 0.80595 0.81744 1.00000
  Ti2 Ti 0.74997 0.19405 0.18256 1.00000
  Ti3 Ti 0.25006 0.19405 0.68249 1.00000
  Ti4 Ti 0.74994 0.80595 0.31751 1.00000
  Ti5 Ti 0.25010 0.66862 0.18115 1.00000
  Ti6 Ti 0.74990 0.33138 0.81885 1.00000
  Ti7 Ti 0.25011 0.33129 0.31892 1.00000
  Ti8 Ti 0.74989 0.66871 0.68108 1.00000
  W1 W 0.74998 0.05806 0.55926 1.00000
  W2 W 0.25002 0.94194 0.44074 1.00000
  W3 W 0.74998 0.94196 0.94072 1.00000
  W4 W 0.25002 0.05804 0.05928 1.00000
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