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Tb6Nd12Pu

Alexandria ALEX

Alex-ID: agm006118060 · Space group: R-3 (#148)

Basic Information

Formula
Tb6Nd12Pu
Alex-ID
agm006118060
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
643.33
ų
Cell a
9.6067
Å
Cell b
9.6067
Å
Cell c
9.6067
Å
α angle
110.92
°
β angle
110.92
°
γ angle
110.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Nd12Pu
Tb
6.00 · 31.6%
Nd
12.00 · 63.2%
Pu
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
0.0399
eV/atom
Corrected total energy
-98.6359
eV
Raw total energy
-98.6359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
35.0229
Total magnetisation
-6.6392
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Tb5Nd3 Nd Pu

Computed at

2023-09-03 23:45:13.883719

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: agm006118060).

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 agm006118060
data_agm006118060
_cell_length_a     9.60674
_cell_length_b     9.60674
_cell_length_c     9.60674
_cell_angle_alpha  110.91910
_cell_angle_beta   110.91911
_cell_angle_gamma  110.91910
_cell_volume       643.32745
_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 0.21193 0.31507 0.46931 1.00000
  Tb2 Tb 0.68493 0.53069 0.78807 1.00000
  Tb3 Tb 0.53069 0.78807 0.68493 1.00000
  Tb4 Tb 0.78807 0.68493 0.53069 1.00000
  Tb5 Tb 0.31507 0.46931 0.21193 1.00000
  Tb6 Tb 0.46931 0.21193 0.31507 1.00000
  Nd1 Nd 0.37225 0.05707 0.58132 1.00000
  Nd2 Nd 0.05707 0.58132 0.37225 1.00000
  Nd3 Nd 0.58132 0.37225 0.05707 1.00000
  Nd4 Nd 0.62775 0.94293 0.41868 1.00000
  Nd5 Nd 0.94293 0.41868 0.62775 1.00000
  Nd6 Nd 0.41868 0.62775 0.94293 1.00000
  Nd7 Nd 0.10389 0.15540 0.73975 1.00000
  Nd8 Nd 0.26025 0.89611 0.84460 1.00000
  Nd9 Nd 0.84460 0.26025 0.89611 1.00000
  Nd10 Nd 0.89611 0.84460 0.26025 1.00000
  Nd11 Nd 0.73975 0.10389 0.15540 1.00000
  Nd12 Nd 0.15540 0.73975 0.10389 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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