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Cu4Tc5

Alexandria ALEX

Alex-ID: agm005503179 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu4Tc5
Alex-ID
agm005503179
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.16
ų
Cell a
5.9934
Å
Cell b
5.9934
Å
Cell c
5.9934
Å
α angle
95.57
°
β angle
95.57
°
γ angle
143.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Tc5
Cu
4.00 · 44.4%
Tc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
0.1936
eV/atom
Corrected total energy
-66.7271
eV
Raw total energy
-66.7271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Tc Cu

Computed at

2023-03-19 12:56:35.432881

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: agm005503179).

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 agm005503179
data_agm005503179
_cell_length_a     5.99342
_cell_length_b     5.99342
_cell_length_c     5.99342
_cell_angle_alpha  95.57399
_cell_angle_beta   95.57399
_cell_angle_gamma  143.68157
_cell_volume       121.15945
_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 0.66263 0.66263 1.00000
  Cu2 Cu 0.00000 0.33737 0.33737 1.00000
  Cu3 Cu 0.33737 0.00000 0.33737 1.00000
  Cu4 Cu 0.66263 0.00000 0.66263 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.33396 0.66604 0.00000 1.00000
  Tc3 Tc 0.66604 0.33396 0.00000 1.00000
  Tc4 Tc 0.33396 0.33396 0.66792 1.00000
  Tc5 Tc 0.66604 0.66604 0.33208 1.00000
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