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Cu7Tc

Alexandria ALEX

Alex-ID: agm005495992 · Space group: Fm-3m (#225)

Basic Information

Formula
Cu7Tc
Alex-ID
agm005495992
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
99.43
ų
Cell a
5.2002
Å
Cell b
5.2002
Å
Cell c
5.2002
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu7Tc
Cu
7.00 · 87.5%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2770
eV/atom
Formation energy
0.2770
eV/atom
Corrected total energy
-37.2692
eV
Raw total energy
-37.2692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3762
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Tc Cu

Computed at

2023-03-18 20:19:49.268239

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: agm005495992).

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 agm005495992
data_agm005495992
_cell_length_a     5.20017
_cell_length_b     5.20017
_cell_length_c     5.20017
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       99.43470
_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 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.50000 0.50000 0.00000 1.00000
  Cu6 Cu 0.00000 0.50000 0.50000 1.00000
  Cu7 Cu 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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