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Ta2Al2Cu

Alexandria ALEX

Alex-ID: agm002953501 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2Al2Cu
Alex-ID
agm002953501
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
161.12
ų
Cell a
6.2241
Å
Cell b
6.2241
Å
Cell c
4.1590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Al2Cu
Al
4.00 · 40.0%
Cu
2.00 · 20.0%
Ta
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2997
eV/atom
Formation energy
0.0094
eV/atom
Corrected total energy
-70.6183
eV
Raw total energy
-70.6182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
6.9776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ta2Al TaAlCu Ta2Al3Cu

Computed at

2017-07-03 13:20:38

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: agm002953501).

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 agm002953501
data_agm002953501
_cell_length_a     6.22410
_cell_length_b     6.22410
_cell_length_c     4.15900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.11739
_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
  Al1 Al 0.35793 0.85793 0.00000 1.00000
  Al2 Al 0.85793 0.64207 0.00000 1.00000
  Al3 Al 0.64207 0.14207 0.00000 1.00000
  Al4 Al 0.14207 0.35793 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.15976 0.65976 0.50000 1.00000
  Ta2 Ta 0.65976 0.84024 0.50000 1.00000
  Ta3 Ta 0.84024 0.34024 0.50000 1.00000
  Ta4 Ta 0.34024 0.15976 0.50000 1.00000
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