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Tb8Pr6Ni

Alexandria ALEX

Alex-ID: agm072142842 · Space group: R-3 (#148)

Basic Information

Formula
Tb8Pr6Ni
Alex-ID
agm072142842
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
491.74
ų
Cell a
8.2269
Å
Cell b
8.2269
Å
Cell c
8.2269
Å
α angle
72.35
°
β angle
72.35
°
γ angle
72.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Pr6Ni
Tb
8.00 · 53.3%
Pr
6.00 · 40.0%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.0155
eV/atom
Corrected total energy
-71.7786
eV
Raw total energy
-71.7786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.3233
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Tb5Pr3 Tb3Ni Pr

Computed at

2024-10-06 22:21:17.608093

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: agm072142842).

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 agm072142842
data_agm072142842
_cell_length_a     8.22694
_cell_length_b     8.22694
_cell_length_c     8.22694
_cell_angle_alpha  72.34829
_cell_angle_beta   72.34829
_cell_angle_gamma  72.34829
_cell_volume       491.74359
_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 0.24870 0.24870 0.24870 1.00000
  Tb2 Tb 0.75130 0.75130 0.75130 1.00000
  Tb3 Tb 0.89056 0.03916 0.33168 1.00000
  Tb4 Tb 0.33168 0.89056 0.03916 1.00000
  Tb5 Tb 0.03916 0.33168 0.89056 1.00000
  Tb6 Tb 0.10944 0.96084 0.66832 1.00000
  Tb7 Tb 0.66832 0.10944 0.96084 1.00000
  Tb8 Tb 0.96084 0.66832 0.10944 1.00000
  Pr1 Pr 0.17835 0.60861 0.46114 1.00000
  Pr2 Pr 0.46114 0.17835 0.60861 1.00000
  Pr3 Pr 0.60861 0.46114 0.17835 1.00000
  Pr4 Pr 0.82165 0.39139 0.53886 1.00000
  Pr5 Pr 0.53886 0.82165 0.39139 1.00000
  Pr6 Pr 0.39139 0.53886 0.82165 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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