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HEAS Data Platform · Materials Science Database

Tb8Ni2Te

Alexandria ALEX

Alex-ID: agm003535564 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Ni2Te
Alex-ID
agm003535564
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.88
ų
Cell a
5.6403
Å
Cell b
7.7618
Å
Cell c
7.7618
Å
α angle
114.34
°
β angle
96.91
°
γ angle
96.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Ni2Te
Tb
8.00 · 72.7%
Ni
2.00 · 18.2%
Te
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-0.2605
eV/atom
Corrected total energy
-54.6330
eV
Raw total energy
-54.6330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
15.1598
Total magnetisation
0.0056
μB

Additional Information

Prototype ID

AB2C8_543_spg12

Decomposition

Tb3Ni Tb7(NiTe)2 Tb

Computed at

2022-03-16 02:15:10.699123

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: agm003535564).

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 agm003535564
data_agm003535564
_cell_length_a     5.64029
_cell_length_b     7.76185
_cell_length_c     7.76185
_cell_angle_alpha  114.34437
_cell_angle_beta   96.90852
_cell_angle_gamma  96.90851
_cell_volume       301.87543
_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 0.90336 0.92227 0.66292 1.00000
  Tb2 Tb 0.90336 0.66292 0.92227 1.00000
  Tb3 Tb 0.29850 0.60679 0.60679 1.00000
  Tb4 Tb 0.50000 0.75225 0.24775 1.00000
  Tb5 Tb 0.50000 0.24775 0.75225 1.00000
  Tb6 Tb 0.70150 0.39321 0.39321 1.00000
  Tb7 Tb 0.09664 0.33708 0.07773 1.00000
  Tb8 Tb 0.09664 0.07773 0.33708 1.00000
  Ni1 Ni 0.00000 0.30177 0.69823 1.00000
  Ni2 Ni 0.00000 0.69823 0.30177 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
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