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Ta(VW2)4

Alexandria ALEX

Alex-ID: agm003672369 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta(VW2)4
Alex-ID
agm003672369
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.35
ų
Cell a
5.1014
Å
Cell b
6.8810
Å
Cell c
6.8810
Å
α angle
82.10
°
β angle
68.24
°
γ angle
68.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(VW2)4
Ta
1.00 · 7.7%
V
4.00 · 30.8%
W
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2871
eV/atom
Formation energy
0.1771
eV/atom
Corrected total energy
-149.6502
eV
Raw total energy
-149.6502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Ta2V3W V2W5 TaW2

Computed at

2022-04-21 08:46:10.694705

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: agm003672369).

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 agm003672369
data_agm003672369
_cell_length_a     5.10136
_cell_length_b     6.88100
_cell_length_c     6.88100
_cell_angle_alpha  82.10217
_cell_angle_beta   68.24215
_cell_angle_gamma  68.24215
_cell_volume       208.35109
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.50000 0.50000 0.00000 1.00000
  W1 W 1.00000 0.35418 0.64582 1.00000
  W2 W 0.00000 0.64582 0.35418 1.00000
  W3 W 0.35418 0.64582 0.64582 1.00000
  W4 W 0.64582 0.35418 0.35418 1.00000
  W5 W 0.50000 0.78451 0.21549 1.00000
  W6 W 0.50000 0.21549 0.78451 1.00000
  W7 W 0.28451 0.21549 0.21549 1.00000
  W8 W 0.71549 0.78451 0.78451 1.00000
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