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Tb2Ho6Pu

Alexandria ALEX

Alex-ID: agm005648013 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Ho6Pu
Alex-ID
agm005648013
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.92
ų
Cell a
3.4908
Å
Cell b
9.6516
Å
Cell c
8.4947
Å
α angle
103.68
°
β angle
89.80
°
γ angle
91.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho6Pu
Tb
2.00 · 22.2%
Ho
6.00 · 66.7%
Pu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
0.0787
eV/atom
Corrected total energy
-50.3591
eV
Raw total energy
-50.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
17.7209
Total magnetisation
6.3746
μB

Additional Information

Prototype ID

AB2C6_1797_spg2

Decomposition

Tb2Ho7 Tb2Ho Pu

Computed at

2023-07-09 18:26:53.005861

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: agm005648013).

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 agm005648013
data_agm005648013
_cell_length_a     3.49081
_cell_length_b     9.65163
_cell_length_c     8.49468
_cell_angle_alpha  103.68290
_cell_angle_beta   89.80112
_cell_angle_gamma  91.91737
_cell_volume       277.92179
_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 0.77130 0.38833 0.82109 1.00000
  Tb2 Tb 0.22870 0.61167 0.17891 1.00000
  Ho1 Ho 0.25874 0.07629 0.85903 1.00000
  Ho2 Ho 0.74126 0.92371 0.14097 1.00000
  Ho3 Ho 0.79642 0.28485 0.18685 1.00000
  Ho4 Ho 0.25889 0.15178 0.47866 1.00000
  Ho5 Ho 0.20358 0.71515 0.81315 1.00000
  Ho6 Ho 0.74111 0.84822 0.52134 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
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