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Tb(Cu3Ni2)2

Alexandria ALEX

Alex-ID: agm003661845 · Space group: I-42m (#121)

Basic Information

Formula
Tb(Cu3Ni2)2
Alex-ID
agm003661845
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
159.68
ų
Cell a
6.1161
Å
Cell b
6.1161
Å
Cell c
6.1161
Å
α angle
88.56
°
β angle
120.83
°
γ angle
120.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Cu3Ni2)2
Tb
1.00 · 9.1%
Cu
6.00 · 54.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4107
eV/atom
Formation energy
0.2470
eV/atom
Corrected total energy
-50.0107
eV
Raw total energy
-50.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

TbNi5 Tb2Ni7 Cu

Computed at

2022-04-08 12:33:42.701557

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: agm003661845).

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 agm003661845
data_agm003661845
_cell_length_a     6.11612
_cell_length_b     6.11612
_cell_length_c     6.11612
_cell_angle_alpha  88.56291
_cell_angle_beta   120.83315
_cell_angle_gamma  120.83315
_cell_volume       159.68424
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.74621 0.44359 1.00000
  Cu2 Cu 0.00000 0.44359 0.74621 1.00000
  Cu3 Cu 0.69737 0.25379 0.25379 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.30263 0.55641 0.55641 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.10195 0.54425 1.00000
  Ni2 Ni 0.55770 0.45575 0.45575 1.00000
  Ni3 Ni 0.00000 0.54425 0.10195 1.00000
  Ni4 Ni 0.44230 0.89805 0.89805 1.00000
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