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Ta3Cu2

Alexandria ALEX

Alex-ID: agm005507858 · Space group: Fdd2 (#43)

Basic Information

Formula
Ta3Cu2
Alex-ID
agm005507858
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
160.72
ų
Cell a
8.2647
Å
Cell b
7.1140
Å
Cell c
5.4673
Å
α angle
80.98
°
β angle
58.23
°
γ angle
40.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Cu2
Ta
6.00 · 60.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2477
eV/atom
Formation energy
0.2477
eV/atom
Corrected total energy
-85.2782
eV
Raw total energy
-85.2782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
11.5111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Cu Ta

Computed at

2023-03-20 05:31:40.145482

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: agm005507858).

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 agm005507858
data_agm005507858
_cell_length_a     8.26472
_cell_length_b     7.11401
_cell_length_c     5.46726
_cell_angle_alpha  80.98087
_cell_angle_beta   58.22537
_cell_angle_gamma  40.79375
_cell_volume       160.71806
_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 0.35500 0.43465 0.74539 1.00000
  Ta2 Ta 0.46497 0.74539 0.43465 1.00000
  Ta3 Ta 0.81535 0.89500 0.78503 1.00000
  Ta4 Ta 0.50461 0.78503 0.89500 1.00000
  Ta5 Ta 0.92357 0.07643 0.07643 1.00000
  Ta6 Ta 0.17357 0.32643 0.32643 1.00000
  Cu1 Cu 0.35909 0.54776 0.19578 1.00000
  Cu2 Cu 0.89737 0.19578 0.54776 1.00000
  Cu3 Cu 0.70224 0.89091 0.35263 1.00000
  Cu4 Cu 0.05422 0.35263 0.89091 1.00000
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