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TbCuNi2

Alexandria ALEX

Alex-ID: agm005679487 · Space group: R-3m (#166)

Basic Information

Formula
TbCuNi2
Alex-ID
agm005679487
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.96
ų
Cell a
5.0441
Å
Cell b
5.0441
Å
Cell c
8.6282
Å
α angle
73.00
°
β angle
73.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCuNi2
Tb
3.00 · 25.0%
Cu
3.00 · 25.0%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.3479
eV/atom
Corrected total energy
-65.2545
eV
Raw total energy
-65.2545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
5.5440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

Tb2Cu4Ni3 Tb3Cu2Ni7 TbCu2

Computed at

2023-07-12 07:52:49.161144

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: agm005679487).

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 agm005679487
data_agm005679487
_cell_length_a     5.04414
_cell_length_b     5.04414
_cell_length_c     8.62817
_cell_angle_alpha  73.00393
_cell_angle_beta   73.00393
_cell_angle_gamma  60.00000
_cell_volume       178.96092
_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 0.86243 0.86243 0.41271 1.00000
  Tb2 Tb 0.13757 0.13757 0.58729 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66644 0.66644 0.00068 1.00000
  Cu2 Cu 0.33356 0.33356 0.99932 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.41565 0.41565 0.24846 1.00000
  Ni2 Ni 0.92023 0.41565 0.24846 1.00000
  Ni3 Ni 0.41565 0.92023 0.24846 1.00000
  Ni4 Ni 0.58435 0.58435 0.75154 1.00000
  Ni5 Ni 0.58435 0.07977 0.75154 1.00000
  Ni6 Ni 0.07977 0.58435 0.75154 1.00000
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