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HEAS Data Platform · Materials Science Database

Tb(CoNi2)4

Alexandria ALEX

Alex-ID: agm003672166 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(CoNi2)4
Alex-ID
agm003672166
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.90
ų
Cell a
4.6634
Å
Cell b
6.2858
Å
Cell c
6.2858
Å
α angle
82.09
°
β angle
68.23
°
γ angle
68.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(CoNi2)4
Tb
1.00 · 7.7%
Co
4.00 · 30.8%
Ni
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.0732
eV/atom
Corrected total energy
-80.3504
eV
Raw total energy
-80.3504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6016
Total magnetisation
10.1544
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

CoNi3 Co3Ni TbNi5

Computed at

2022-04-20 21:19:23.663461

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: agm003672166).

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 agm003672166
data_agm003672166
_cell_length_a     4.66336
_cell_length_b     6.28575
_cell_length_c     6.28575
_cell_angle_alpha  82.09092
_cell_angle_beta   68.22598
_cell_angle_gamma  68.22598
_cell_volume       158.89924
_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
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 1.00000 0.35536 0.64464 1.00000
  Ni2 Ni 0.00000 0.64464 0.35536 1.00000
  Ni3 Ni 0.35536 0.64464 0.64464 1.00000
  Ni4 Ni 0.64464 0.35536 0.35536 1.00000
  Ni5 Ni 0.50000 0.77834 0.22166 1.00000
  Ni6 Ni 0.50000 0.22166 0.77834 1.00000
  Ni7 Ni 0.27834 0.22166 0.22166 1.00000
  Ni8 Ni 0.72166 0.77834 0.77834 1.00000
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