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Ta4V3Ga5

Alexandria ALEX

Alex-ID: agm003382802 · Space group: C2/m (#12)

Basic Information

Formula
Ta4V3Ga5
Alex-ID
agm003382802
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.47
ų
Cell a
4.8256
Å
Cell b
5.4416
Å
Cell c
9.2338
Å
α angle
80.63
°
β angle
74.85
°
γ angle
63.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4V3Ga5
Ta
4.00 · 33.3%
V
3.00 · 25.0%
Ga
5.00 · 41.7%

Energy & Stability

Energy above hull
0.5930
eV/atom
Formation energy
0.3427
eV/atom
Corrected total energy
-85.8004
eV
Raw total energy
-85.8004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
10.1674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_39_spg12

Decomposition

V6Ga5 V2Ga Ta3Ga2

Computed at

2022-02-12 09:20:32.138052

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: agm003382802).

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 agm003382802
data_agm003382802
_cell_length_a     4.82563
_cell_length_b     5.44156
_cell_length_c     9.23378
_cell_angle_alpha  80.63430
_cell_angle_beta   74.85260
_cell_angle_gamma  63.67863
_cell_volume       209.47176
_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 0.97365 0.18639 0.86630 1.00000
  Ta2 Ta 0.20927 0.00093 0.58052 1.00000
  Ta3 Ta 0.79073 0.99907 0.41948 1.00000
  Ta4 Ta 0.02635 0.81361 0.13370 1.00000
  V1 V 0.57887 0.12506 0.71721 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  V3 V 0.42113 0.87494 0.28279 1.00000
  Ga1 Ga 0.71969 0.38027 0.18036 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.35502 0.23840 0.05156 1.00000
  Ga4 Ga 0.64498 0.76160 0.94844 1.00000
  Ga5 Ga 0.28031 0.61973 0.81964 1.00000
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