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HEAS Data Platform · Materials Science Database

Tb12Ni6Te

Alexandria ALEX

Alex-ID: agm006129151 · Space group: Im-3 (#204)

Basic Information

Formula
Tb12Ni6Te
Alex-ID
agm006129151
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
470.61
ų
Cell a
8.4871
Å
Cell b
8.4871
Å
Cell c
8.4871
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Ni6Te
Tb
12.00 · 63.2%
Ni
6.00 · 31.6%
Te
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.4135
eV/atom
Corrected total energy
-101.2900
eV
Raw total energy
-101.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Tb3Ni Tb7(NiTe)2 TbNi

Computed at

2023-08-26 02:31:45.434907

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: agm006129151).

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 agm006129151
data_agm006129151
_cell_length_a     8.48712
_cell_length_b     8.48712
_cell_length_c     8.48712
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       470.60830
_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 0.30859 0.12030 0.81171 1.00000
  Tb2 Tb 0.30859 0.49688 0.18829 1.00000
  Tb3 Tb 0.69141 0.50312 0.81171 1.00000
  Tb4 Tb 0.69141 0.87970 0.18829 1.00000
  Tb5 Tb 0.12030 0.81171 0.30859 1.00000
  Tb6 Tb 0.49688 0.18829 0.30859 1.00000
  Tb7 Tb 0.50312 0.81171 0.69141 1.00000
  Tb8 Tb 0.87970 0.18829 0.69141 1.00000
  Tb9 Tb 0.81171 0.30859 0.12030 1.00000
  Tb10 Tb 0.18829 0.30859 0.49688 1.00000
  Tb11 Tb 0.81171 0.69141 0.50312 1.00000
  Tb12 Tb 0.18829 0.69141 0.87970 1.00000
  Ni1 Ni 0.37627 0.50000 0.87627 1.00000
  Ni2 Ni 0.62373 0.50000 0.12373 1.00000
  Ni3 Ni 0.50000 0.87627 0.37627 1.00000
  Ni4 Ni 0.50000 0.12373 0.62373 1.00000
  Ni5 Ni 0.87627 0.37627 0.50000 1.00000
  Ni6 Ni 0.12373 0.62373 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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