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Ta4Ti3W2

Alexandria ALEX

Alex-ID: agm005651033 · Space group: P-1 (#2)

Basic Information

Formula
Ta4Ti3W2
Alex-ID
agm005651033
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
310.61
ų
Cell a
5.6301
Å
Cell b
7.1226
Å
Cell c
8.4563
Å
α angle
76.74
°
β angle
70.50
°
γ angle
82.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Ti3W2
Ta
8.00 · 44.4%
Ti
6.00 · 33.3%
W
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.0146
eV/atom
Corrected total energy
-194.2659
eV
Raw total energy
-194.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
25.6471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1142_spg2

Decomposition

Ta5W2 Ta3W2 Ti

Computed at

2023-06-29 06:56:20.752157

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: agm005651033).

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 agm005651033
data_agm005651033
_cell_length_a     5.63011
_cell_length_b     7.12263
_cell_length_c     8.45631
_cell_angle_alpha  76.73762
_cell_angle_beta   70.49623
_cell_angle_gamma  82.56864
_cell_volume       310.61010
_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 0.37009 0.16211 0.71565 1.00000
  Ta2 Ta 0.02278 0.17255 0.05560 1.00000
  Ta3 Ta 0.62991 0.83789 0.28435 1.00000
  Ta4 Ta 0.97722 0.82745 0.94440 1.00000
  Ta5 Ta 0.80897 0.83308 0.60862 1.00000
  Ta6 Ta 0.58602 0.49685 0.16950 1.00000
  Ta7 Ta 0.19103 0.16692 0.39138 1.00000
  Ta8 Ta 0.41398 0.50315 0.83050 1.00000
  Ti1 Ti 0.86304 0.17666 0.72751 1.00000
  Ti2 Ti 0.52176 0.16435 0.05409 1.00000
  Ti3 Ti 0.13696 0.82334 0.27249 1.00000
  Ti4 Ti 0.47824 0.83565 0.94591 1.00000
  Ti5 Ti 0.23951 0.50823 0.51420 1.00000
  Ti6 Ti 0.76049 0.49177 0.48580 1.00000
  W1 W 0.30427 0.83459 0.61290 1.00000
  W2 W 0.09289 0.49862 0.16465 1.00000
  W3 W 0.69573 0.16541 0.38710 1.00000
  W4 W 0.90711 0.50138 0.83535 1.00000
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