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HEAS Data Platform · Materials Science Database

Tb12CoNi6

Alexandria ALEX

Alex-ID: agm003690959 · Space group: R-3 (#148)

Basic Information

Formula
Tb12CoNi6
Alex-ID
agm003690959
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
484.98
ų
Cell a
7.9478
Å
Cell b
7.9478
Å
Cell c
7.9478
Å
α angle
98.20
°
β angle
98.20
°
γ angle
98.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12CoNi6
Tb
12.00 · 63.2%
Co
1.00 · 5.3%
Ni
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-0.1784
eV/atom
Corrected total energy
-100.8040
eV
Raw total energy
-100.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Tb3Co Tb3Ni TbNi

Computed at

2022-04-12 19:08:27.416849

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: agm003690959).

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 agm003690959
data_agm003690959
_cell_length_a     7.94778
_cell_length_b     7.94778
_cell_length_c     7.94778
_cell_angle_alpha  98.19751
_cell_angle_beta   98.19751
_cell_angle_gamma  98.19751
_cell_volume       484.98339
_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 0.81783 0.58792 0.42169 1.00000
  Tb2 Tb 0.42169 0.81783 0.58792 1.00000
  Tb3 Tb 0.58792 0.42169 0.81783 1.00000
  Tb4 Tb 0.18217 0.41208 0.57831 1.00000
  Tb5 Tb 0.57831 0.18217 0.41208 1.00000
  Tb6 Tb 0.41208 0.57831 0.18217 1.00000
  Tb7 Tb 0.08563 0.95573 0.31811 1.00000
  Tb8 Tb 0.04427 0.68189 0.91437 1.00000
  Tb9 Tb 0.68189 0.91437 0.04427 1.00000
  Tb10 Tb 0.91437 0.04427 0.68189 1.00000
  Tb11 Tb 0.95573 0.31811 0.08563 1.00000
  Tb12 Tb 0.31811 0.08563 0.95573 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.68824 0.87069 0.38431 1.00000
  Ni2 Ni 0.61569 0.31176 0.12931 1.00000
  Ni3 Ni 0.12931 0.61569 0.31176 1.00000
  Ni4 Ni 0.31176 0.12931 0.61569 1.00000
  Ni5 Ni 0.38431 0.68824 0.87069 1.00000
  Ni6 Ni 0.87069 0.38431 0.68824 1.00000
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