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TaVW2

Alexandria ALEX

Alex-ID: agm003619554 · Space group: Cmcm (#63)

Basic Information

Formula
TaVW2
Alex-ID
agm003619554
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.70
ų
Cell a
2.9707
Å
Cell b
4.7997
Å
Cell c
9.4936
Å
α angle
90.00
°
β angle
99.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaVW2
Ta
2.00 · 25.0%
V
2.00 · 25.0%
W
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5424
eV/atom
Formation energy
0.4184
eV/atom
Corrected total energy
-90.4083
eV
Raw total energy
-90.4083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
6.1614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_51_spg63

Decomposition

Ta2V3W V2W5 TaW2

Computed at

2022-04-15 06:25:57.830810

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: agm003619554).

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 agm003619554
data_agm003619554
_cell_length_a     2.97071
_cell_length_b     4.79970
_cell_length_c     9.49355
_cell_angle_alpha  90.00000
_cell_angle_beta   99.00146
_cell_angle_gamma  90.00000
_cell_volume       133.69693
_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 0.38149 0.25000 0.76297 1.00000
  Ta2 Ta 0.61851 0.75000 0.23703 1.00000
  V1 V 0.14700 0.25000 0.29401 1.00000
  V2 V 0.85300 0.75000 0.70599 1.00000
  W1 W 0.75432 0.25000 0.50865 1.00000
  W2 W 0.24568 0.75000 0.49135 1.00000
  W3 W 0.01775 0.25000 0.03551 1.00000
  W4 W 0.98225 0.75000 0.96449 1.00000
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