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Ta4Ti4W3

Alexandria ALEX

Alex-ID: agm005702945 · Space group: C2/m (#12)

Basic Information

Formula
Ta4Ti4W3
Alex-ID
agm005702945
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.39
ų
Cell a
2.8467
Å
Cell b
4.5496
Å
Cell c
17.7407
Å
α angle
97.36
°
β angle
56.09
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Ti4W3
Ta
4.00 · 36.4%
Ti
4.00 · 36.4%
W
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.0196
eV/atom
Corrected total energy
-118.0651
eV
Raw total energy
-118.0651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
10.6578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ta3W4 Ta3W2 Ti

Computed at

2023-07-02 02:09:41.061751

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: agm005702945).

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 agm005702945
data_agm005702945
_cell_length_a     2.84669
_cell_length_b     4.54963
_cell_length_c     17.74067
_cell_angle_alpha  97.35558
_cell_angle_beta   56.08798
_cell_angle_gamma  89.97941
_cell_volume       188.39198
_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 0.37305 0.54599 0.09206 1.00000
  Ta2 Ta 0.62691 0.45404 0.90795 1.00000
  Ta3 Ta 0.54726 0.81880 0.63720 1.00000
  Ta4 Ta 0.45272 0.18123 0.36280 1.00000
  Ti1 Ti 0.67000 0.09114 0.18255 1.00000
  Ti2 Ti 0.29163 0.27472 0.54952 1.00000
  Ti3 Ti 0.70832 0.72530 0.45048 1.00000
  Ti4 Ti 0.32999 0.90889 0.81745 1.00000
  W1 W 0.05347 0.63555 0.27119 1.00000
  W2 W 0.94651 0.36447 0.72881 1.00000
  W3 W 0.99998 0.00002 0.00000 1.00000
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