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Cu3Tc2

Alexandria ALEX

Alex-ID: agm005406909 · Space group: R-3m (#166)

Basic Information

Formula
Cu3Tc2
Alex-ID
agm005406909
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
66.26
ų
Cell a
11.0070
Å
Cell b
11.0070
Å
Cell c
11.0070
Å
α angle
13.82
°
β angle
13.82
°
γ angle
13.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Tc2
Cu
3.00 · 60.0%
Tc
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3202
eV/atom
Formation energy
0.3202
eV/atom
Corrected total energy
-31.6108
eV
Raw total energy
-31.6108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7079
Total magnetisation
-0.0040
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Tc Cu

Computed at

2023-03-17 13:39:41.734640

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: agm005406909).

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 agm005406909
data_agm005406909
_cell_length_a     11.00700
_cell_length_b     11.00700
_cell_length_c     11.00700
_cell_angle_alpha  13.82484
_cell_angle_beta   13.82484
_cell_angle_gamma  13.82484
_cell_volume       66.26276
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.19841 0.19841 0.19841 1.00000
  Cu3 Cu 0.80159 0.80159 0.80159 1.00000
  Tc1 Tc 0.59895 0.59895 0.59895 1.00000
  Tc2 Tc 0.40105 0.40105 0.40105 1.00000
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