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Tb6Ni2Ru

Alexandria ALEX

Alex-ID: agm005642634 · Space group: Immm (#71)

Basic Information

Formula
Tb6Ni2Ru
Alex-ID
agm005642634
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
429.36
ų
Cell a
8.2319
Å
Cell b
8.2319
Å
Cell c
8.2319
Å
α angle
108.82
°
β angle
110.11
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Ni2Ru
Tb
12.00 · 66.7%
Ni
4.00 · 22.2%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.2878
eV/atom
Corrected total energy
-102.4549
eV
Raw total energy
-102.4549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
17.3042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tb3Ru Tb3Ni TbNi

Computed at

2023-07-08 22:14:12.260194

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: agm005642634).

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 agm005642634
data_agm005642634
_cell_length_a     8.23190
_cell_length_b     8.23190
_cell_length_c     8.23190
_cell_angle_alpha  108.82284
_cell_angle_beta   110.10771
_cell_angle_gamma  109.48565
_cell_volume       429.36240
_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 0.56958 0.74365 0.82593 1.00000
  Tb2 Tb 0.43042 0.25635 0.17406 1.00000
  Tb3 Tb 0.08229 0.25635 0.82593 1.00000
  Tb4 Tb 0.91771 0.74365 0.17406 1.00000
  Tb5 Tb 0.81612 0.73543 0.55155 1.00000
  Tb6 Tb 0.18388 0.26457 0.44844 1.00000
  Tb7 Tb 0.18388 0.73543 0.91931 1.00000
  Tb8 Tb 0.81612 0.26457 0.08069 1.00000
  Tb9 Tb 0.68994 0.36216 0.67222 1.00000
  Tb10 Tb 0.31006 0.63784 0.32778 1.00000
  Tb11 Tb 0.31006 0.98228 0.67222 1.00000
  Tb12 Tb 0.68994 0.01772 0.32778 1.00000
  Ni1 Ni 0.50000 0.38137 0.88137 1.00000
  Ni2 Ni 0.50000 0.61863 0.11864 1.00000
  Ni3 Ni 0.66375 1.00000 0.66375 1.00000
  Ni4 Ni 0.33625 0.00000 0.33625 1.00000
  Ru1 Ru 1.00000 0.49999 0.50001 1.00000
  Ru2 Ru 1.00000 0.00000 1.00000 1.00000
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