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Ta(VW)3

Alexandria ALEX

Alex-ID: agm005992772 · Space group: Cmcm (#63)

Basic Information

Formula
Ta(VW)3
Alex-ID
agm005992772
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
224.16
ų
Cell a
5.3395
Å
Cell b
6.4846
Å
Cell c
6.4812
Å
α angle
92.70
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(VW)3
Ta
2.00 · 14.3%
V
6.00 · 42.9%
W
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4344
eV/atom
Formation energy
0.3145
eV/atom
Corrected total energy
-151.7335
eV
Raw total energy
-151.7335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
11.3093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Ta2V3W TaV4W V2W5

Computed at

2023-08-06 21:49:01.961518

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: agm005992772).

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 agm005992772
data_agm005992772
_cell_length_a     5.33948
_cell_length_b     6.48465
_cell_length_c     6.48121
_cell_angle_alpha  92.69589
_cell_angle_beta   89.99406
_cell_angle_gamma  90.00587
_cell_volume       224.16126
_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 0.75005 0.75473 0.75426 1.00000
  Ta2 Ta 0.24995 0.24527 0.24574 1.00000
  V1 V 0.25002 0.92710 0.92735 1.00000
  V2 V 0.75000 0.04721 0.44789 1.00000
  V3 V 0.74999 0.44847 0.04661 1.00000
  V4 V 0.25000 0.95279 0.55211 1.00000
  V5 V 0.25001 0.55153 0.95339 1.00000
  V6 V 0.74998 0.07290 0.07265 1.00000
  W1 W 0.25001 0.56816 0.56835 1.00000
  W2 W 0.50002 0.24449 0.75537 1.00000
  W3 W 0.49998 0.75551 0.24463 1.00000
  W4 W 0.00008 0.24448 0.75535 1.00000
  W5 W 0.99992 0.75552 0.24465 1.00000
  W6 W 0.74999 0.43184 0.43165 1.00000
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