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Ta3Cu4

Alexandria ALEX

Alex-ID: agm005486677 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta3Cu4
Alex-ID
agm005486677
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.27
ų
Cell a
10.2860
Å
Cell b
10.2860
Å
Cell c
10.2860
Å
α angle
161.97
°
β angle
161.97
°
γ angle
25.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Cu4
Ta
3.00 · 42.9%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
0.1917
eV/atom
Corrected total energy
-50.8561
eV
Raw total energy
-50.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Cu Ta

Computed at

2023-03-17 23:23:34.768857

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: agm005486677).

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 agm005486677
data_agm005486677
_cell_length_a     10.28596
_cell_length_b     10.28596
_cell_length_c     10.28596
_cell_angle_alpha  161.96552
_cell_angle_beta   161.96552
_cell_angle_gamma  25.61217
_cell_volume       104.27215
_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 0.00000 0.00000 1.00000
  Ta2 Ta 0.71062 0.71062 0.00000 1.00000
  Ta3 Ta 0.28938 0.28938 0.00000 1.00000
  Cu1 Cu 0.86569 0.86569 0.00000 1.00000
  Cu2 Cu 0.13431 0.13431 0.00000 1.00000
  Cu3 Cu 0.57351 0.57351 0.00000 1.00000
  Cu4 Cu 0.42649 0.42649 0.00000 1.00000
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