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Ta2Ga3Cu

Alexandria ALEX

Alex-ID: agm005682772 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ta2Ga3Cu
Alex-ID
agm005682772
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
180.66
ų
Cell a
5.1021
Å
Cell b
5.1021
Å
Cell c
8.0138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ga3Cu
Ta
4.00 · 33.3%
Ga
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.1959
eV/atom
Corrected total energy
-76.2565
eV
Raw total energy
-76.2565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1183
eV
DOS at Fermi level
2.5987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Ta2Ga3Cu

Computed at

2023-08-17 15:16:26.627284

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: agm005682772).

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 agm005682772
data_agm005682772
_cell_length_a     5.10209
_cell_length_b     5.10209
_cell_length_c     8.01376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       180.66041
_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 0.66667 0.33333 0.43278 1.00000
  Ta2 Ta 0.33333 0.66667 0.56722 1.00000
  Ta3 Ta 0.33333 0.66667 0.93278 1.00000
  Ta4 Ta 0.66667 0.33333 0.06722 1.00000
  Ga1 Ga 0.17036 0.34073 0.25000 1.00000
  Ga2 Ga 0.34073 0.17036 0.75000 1.00000
  Ga3 Ga 0.82964 0.65927 0.75000 1.00000
  Ga4 Ga 0.17036 0.82964 0.25000 1.00000
  Ga5 Ga 0.82964 0.17036 0.75000 1.00000
  Ga6 Ga 0.65927 0.82964 0.25000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
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