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CuTc

Alexandria ALEX

Alex-ID: agm004445355 · Space group: P4/mcc (#124)

Basic Information

Formula
CuTc
Alex-ID
agm004445355
Elements
2
Sites
16
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
229.32
ų
Cell a
7.2057
Å
Cell b
7.2057
Å
Cell c
4.4165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTc
Cu
8.00 · 50.0%
Tc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3814
eV/atom
Formation energy
0.3814
eV/atom
Corrected total energy
-110.1055
eV
Raw total energy
-110.1055
eV

Electronic Structure

Indirect band gap
0.0031
eV
Direct band gap
0.0512
eV
DOS at Fermi level
9.8908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2200_spg83

Decomposition

Tc Cu

Computed at

2022-05-30 03:08:24.753285

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: agm004445355).

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 agm004445355
data_agm004445355
_cell_length_a     7.20574
_cell_length_b     7.20574
_cell_length_c     4.41653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.31812
_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 0.92965 0.24318 0.00000 1.00000
  Cu2 Cu 0.92965 0.75682 0.50000 1.00000
  Cu3 Cu 0.07035 0.24318 0.50000 1.00000
  Cu4 Cu 0.07035 0.75682 0.00000 1.00000
  Cu5 Cu 0.75682 0.07035 0.50000 1.00000
  Cu6 Cu 0.75682 0.92965 0.00000 1.00000
  Cu7 Cu 0.24318 0.07035 0.00000 1.00000
  Cu8 Cu 0.24318 0.92965 0.50000 1.00000
  Tc1 Tc 0.74839 0.57795 0.00000 1.00000
  Tc2 Tc 0.74839 0.42205 0.50000 1.00000
  Tc3 Tc 0.25161 0.57795 0.50000 1.00000
  Tc4 Tc 0.25161 0.42205 0.00000 1.00000
  Tc5 Tc 0.42205 0.25161 0.50000 1.00000
  Tc6 Tc 0.42205 0.74839 0.00000 1.00000
  Tc7 Tc 0.57795 0.25161 0.00000 1.00000
  Tc8 Tc 0.57795 0.74839 0.50000 1.00000
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