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HEAS Data Platform · Materials Science Database

TbPu2Ni9

Alexandria ALEX

Alex-ID: agm003539261 · Space group: R-3m (#166)

Basic Information

Formula
TbPu2Ni9
Alex-ID
agm003539261
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.89
ų
Cell a
4.9378
Å
Cell b
4.9378
Å
Cell c
8.6250
Å
α angle
73.37
°
β angle
73.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu2Ni9
Tb
1.00 · 8.3%
Pu
2.00 · 16.7%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3014
eV/atom
Corrected total energy
-88.9678
eV
Raw total energy
-88.9678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
26.7257
Total magnetisation
8.8636
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

TbPu2Ni9

Computed at

2022-03-19 02:43:42.650945

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: agm003539261).

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 agm003539261
data_agm003539261
_cell_length_a     4.93782
_cell_length_b     4.93782
_cell_length_c     8.62502
_cell_angle_alpha  73.36644
_cell_angle_beta   73.36644
_cell_angle_gamma  60.00000
_cell_volume       171.88513
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.85750 0.85750 0.42750 1.00000
  Pu2 Pu 0.14250 0.14250 0.57250 1.00000
  Ni1 Ni 0.66709 0.66709 0.99874 1.00000
  Ni2 Ni 0.33291 0.33291 0.00126 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.41794 0.41794 0.24565 1.00000
  Ni5 Ni 0.91848 0.41794 0.24565 1.00000
  Ni6 Ni 0.41794 0.91848 0.24565 1.00000
  Ni7 Ni 0.58206 0.58206 0.75435 1.00000
  Ni8 Ni 0.58206 0.08152 0.75435 1.00000
  Ni9 Ni 0.08152 0.58206 0.75435 1.00000
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