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Tb6Nd8Ni

Alexandria ALEX

Alex-ID: agm072126191 · Space group: R-3 (#148)

Basic Information

Formula
Tb6Nd8Ni
Alex-ID
agm072126191
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
494.21
ų
Cell a
8.2341
Å
Cell b
8.2341
Å
Cell c
8.2341
Å
α angle
72.53
°
β angle
72.53
°
γ angle
72.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Nd8Ni
Tb
6.00 · 40.0%
Nd
8.00 · 53.3%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-71.4335
eV
Raw total energy
-71.4335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Tb5Nd3 Tb3Ni Nd

Computed at

2024-10-06 22:12:01.471122

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: agm072126191).

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 agm072126191
data_agm072126191
_cell_length_a     8.23407
_cell_length_b     8.23407
_cell_length_c     8.23407
_cell_angle_alpha  72.52641
_cell_angle_beta   72.52641
_cell_angle_gamma  72.52641
_cell_volume       494.20743
_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 0.18095 0.60407 0.46322 1.00000
  Tb2 Tb 0.46322 0.18095 0.60407 1.00000
  Tb3 Tb 0.60407 0.46322 0.18095 1.00000
  Tb4 Tb 0.81905 0.39593 0.53678 1.00000
  Tb5 Tb 0.53678 0.81905 0.39593 1.00000
  Tb6 Tb 0.39593 0.53678 0.81905 1.00000
  Nd1 Nd 0.25342 0.25342 0.25342 1.00000
  Nd2 Nd 0.74658 0.74658 0.74658 1.00000
  Nd3 Nd 0.88348 0.04261 0.33722 1.00000
  Nd4 Nd 0.33722 0.88348 0.04261 1.00000
  Nd5 Nd 0.04261 0.33722 0.88348 1.00000
  Nd6 Nd 0.11652 0.95739 0.66278 1.00000
  Nd7 Nd 0.66278 0.11652 0.95739 1.00000
  Nd8 Nd 0.95739 0.66278 0.11652 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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