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Ta6VW

Alexandria ALEX

Alex-ID: agm003768043 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ta6VW
Alex-ID
agm003768043
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.66
ų
Cell a
4.6060
Å
Cell b
7.3447
Å
Cell c
7.3444
Å
α angle
36.55
°
β angle
71.72
°
γ angle
71.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6VW
Ta
6.00 · 75.0%
V
1.00 · 12.5%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.0110
eV/atom
Corrected total energy
-93.2754
eV
Raw total energy
-93.2754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.2656
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Ta2V3W Ta5W2 Ta

Computed at

2022-04-24 13:21:11.231453

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: agm003768043).

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 agm003768043
data_agm003768043
_cell_length_a     4.60596
_cell_length_b     7.34472
_cell_length_c     7.34441
_cell_angle_alpha  36.54963
_cell_angle_beta   71.72127
_cell_angle_gamma  71.72193
_cell_volume       139.65740
_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 0.88028 0.61979 0.61972 1.00000
  Ta2 Ta 0.61973 0.88019 0.88030 1.00000
  Ta3 Ta 0.74873 0.25125 0.25127 1.00000
  Ta4 Ta 0.38027 0.11981 0.11970 1.00000
  Ta5 Ta 0.11972 0.38021 0.38028 1.00000
  Ta6 Ta 0.25127 0.74875 0.74873 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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