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HEAS Data Platform · Materials Science Database

Cu4TcNi

Alexandria ALEX

Alex-ID: agm005443376 · Space group: F-43m (#216)

Basic Information

Formula
Cu4TcNi
Alex-ID
agm005443376
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
75.08
ų
Cell a
4.7352
Å
Cell b
4.7352
Å
Cell c
4.7352
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4TcNi
Cu
4.00 · 66.7%
Tc
1.00 · 16.7%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3613
eV/atom
Formation energy
0.3395
eV/atom
Corrected total energy
-30.7527
eV
Raw total energy
-30.7527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0406
Total magnetisation
2.5434
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Tc3Ni Cu Ni

Computed at

2023-03-21 16:05:54.004120

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: agm005443376).

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 agm005443376
data_agm005443376
_cell_length_a     4.73522
_cell_length_b     4.73522
_cell_length_c     4.73522
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       75.07686
_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 0.87443 0.37519 0.37519 1.00000
  Cu2 Cu 0.37519 0.37519 0.87443 1.00000
  Cu3 Cu 0.37519 0.87443 0.37519 1.00000
  Cu4 Cu 0.37519 0.37519 0.37519 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
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