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Ta3W5

Alexandria ALEX

Alex-ID: agm005519962 · Space group: I4/mcm (#140)

Basic Information

Formula
Ta3W5
Alex-ID
agm005519962
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
278.30
ų
Cell a
5.1489
Å
Cell b
7.7877
Å
Cell c
7.7901
Å
α angle
96.28
°
β angle
109.28
°
γ angle
70.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3W5
W
10.00 · 62.5%
Ta
6.00 · 37.5%

Energy & Stability

Energy above hull
0.4366
eV/atom
Formation energy
0.3185
eV/atom
Corrected total energy
-195.5515
eV
Raw total energy
-195.5515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
12.3918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_99_spg140

Decomposition

TaW2 Ta3W4

Computed at

2023-07-30 14:36:32

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: agm005519962).

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 agm005519962
data_agm005519962
_cell_length_a     5.14887
_cell_length_b     7.78773
_cell_length_c     7.79011
_cell_angle_alpha  96.27561
_cell_angle_beta   109.27983
_cell_angle_gamma  70.71389
_cell_volume       278.30273
_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
  W1 W 0.75040 0.50007 0.50047 1.00000
  W2 W 0.25043 0.49993 0.50034 1.00000
  W3 W 0.24432 0.81550 0.30393 1.00000
  W4 W 0.75649 0.18459 0.69687 1.00000
  W5 W 0.25645 0.30355 0.81583 1.00000
  W6 W 0.74435 0.69651 0.18505 1.00000
  W7 W 0.44139 0.81547 0.69683 1.00000
  W8 W 0.55950 0.18444 0.30397 1.00000
  W9 W 0.94143 0.30353 0.18499 1.00000
  W10 W 0.05942 0.69640 0.81589 1.00000
  Ta1 Ta 0.25037 0.00019 0.00053 1.00000
  Ta2 Ta 0.75037 0.99981 0.00014 1.00000
  Ta3 Ta 0.68579 0.49996 0.87233 1.00000
  Ta4 Ta 0.31502 0.50004 0.12859 1.00000
  Ta5 Ta 0.81509 0.87185 0.50041 1.00000
  Ta6 Ta 0.18585 0.12815 0.50050 1.00000
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