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Ta2V5Ga2W

Alexandria ALEX

Alex-ID: agm005140943 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2V5Ga2W
Alex-ID
agm005140943
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
307.35
ų
Cell a
3.4795
Å
Cell b
9.3984
Å
Cell c
9.3984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2V5Ga2W
Ta
4.00 · 20.0%
V
10.00 · 50.0%
Ga
4.00 · 20.0%
W
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2422
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-175.5304
eV
Raw total energy
-175.5304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5215
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

V2W5 Ta2V3W Ta3Ga2 V2Ga

Computed at

2022-07-15 06:09:31.905528

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: agm005140943).

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 agm005140943
data_agm005140943
_cell_length_a     3.47952
_cell_length_b     9.39839
_cell_length_c     9.39839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.34519
_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 0.66747 0.16747 1.00000
  Ta2 Ta 0.00000 0.33253 0.83253 1.00000
  Ta3 Ta 0.00000 0.16747 0.33253 1.00000
  Ta4 Ta 0.00000 0.83253 0.66747 1.00000
  V1 V 0.50000 0.19339 0.06680 1.00000
  V2 V 0.50000 0.80661 0.93320 1.00000
  V3 V 0.50000 0.06680 0.80661 1.00000
  V4 V 0.50000 0.69339 0.43320 1.00000
  V5 V 0.50000 0.93320 0.19339 1.00000
  V6 V 0.50000 0.30661 0.56680 1.00000
  V7 V 0.50000 0.56680 0.69339 1.00000
  V8 V 0.50000 0.43320 0.30661 1.00000
  V9 V 0.50000 0.50000 0.00000 1.00000
  V10 V 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.13015 0.63015 1.00000
  Ga2 Ga 0.00000 0.86985 0.36985 1.00000
  Ga3 Ga 0.00000 0.63015 0.86985 1.00000
  Ga4 Ga 0.00000 0.36985 0.13015 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.50000 1.00000
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