Navigation

HEAS Data Platform · Materials Science Database

Tb6NiPd8

Alexandria ALEX

Alex-ID: agm072961785 · Space group: P-1 (#2)

Basic Information

Formula
Tb6NiPd8
Alex-ID
agm072961785
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
323.70
ų
Cell a
5.4667
Å
Cell b
7.4217
Å
Cell c
9.1411
Å
α angle
107.12
°
β angle
111.44
°
γ angle
93.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6NiPd8
Tb
6.00 · 40.0%
Ni
1.00 · 6.7%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.7133
eV/atom
Corrected total energy
-85.8192
eV
Raw total energy
-85.8192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
9.0648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1060_spg2

Decomposition

Tb3Pd4 Tb2Ni7 Tb3Pd5

Computed at

2024-10-07 00:33:57.723225

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: agm072961785).

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 agm072961785
data_agm072961785
_cell_length_a     5.46667
_cell_length_b     7.42169
_cell_length_c     9.14109
_cell_angle_alpha  107.11503
_cell_angle_beta   111.43961
_cell_angle_gamma  93.69171
_cell_volume       323.69861
_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 0.01623 0.74180 0.46136 1.00000
  Tb2 Tb 0.71250 0.24203 0.83033 1.00000
  Tb3 Tb 0.52406 0.75184 0.84826 1.00000
  Tb4 Tb 0.98377 0.25820 0.53864 1.00000
  Tb5 Tb 0.28750 0.75797 0.16967 1.00000
  Tb6 Tb 0.47594 0.24816 0.15174 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.81904 0.97146 0.21611 1.00000
  Pd2 Pd 0.18096 0.02854 0.78389 1.00000
  Pd3 Pd 0.05648 0.34416 0.25726 1.00000
  Pd4 Pd 0.40016 0.13352 0.43003 1.00000
  Pd5 Pd 0.75666 0.57686 0.11486 1.00000
  Pd6 Pd 0.94352 0.65584 0.74274 1.00000
  Pd7 Pd 0.59984 0.86648 0.56997 1.00000
  Pd8 Pd 0.24334 0.42314 0.88514 1.00000
Get direct link