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Tb6Ho2Pu

Alexandria ALEX

Alex-ID: agm005648000 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb6Ho2Pu
Alex-ID
agm005648000
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
567.26
ų
Cell a
10.0649
Å
Cell b
5.8308
Å
Cell c
9.6714
Å
α angle
88.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Ho2Pu
Tb
12.00 · 66.7%
Ho
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
0.1551
eV/atom
Corrected total energy
-99.7746
eV
Raw total energy
-99.7746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
34.6300
Total magnetisation
13.0867
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Tb5Ho Tb2Ho Pu

Computed at

2023-07-09 19:44:37.417475

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: agm005648000).

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 agm005648000
data_agm005648000
_cell_length_a     10.06487
_cell_length_b     5.83082
_cell_length_c     9.67145
_cell_angle_alpha  88.06710
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       567.25969
_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 0.07816 0.06265 0.82703 1.00000
  Tb2 Tb 0.33144 0.08268 0.51381 1.00000
  Tb3 Tb 0.25629 0.06908 0.17494 1.00000
  Tb4 Tb 0.75629 0.43092 0.32506 1.00000
  Tb5 Tb 0.83144 0.41732 0.98619 1.00000
  Tb6 Tb 0.57816 0.43735 0.67297 1.00000
  Tb7 Tb 0.92184 0.93735 0.17297 1.00000
  Tb8 Tb 0.66856 0.91732 0.48619 1.00000
  Tb9 Tb 0.74371 0.93092 0.82506 1.00000
  Tb10 Tb 0.24371 0.56908 0.67494 1.00000
  Tb11 Tb 0.16856 0.58268 0.01381 1.00000
  Tb12 Tb 0.42184 0.56265 0.32703 1.00000
  Ho1 Ho 0.59288 0.00776 0.14699 1.00000
  Ho2 Ho 0.09288 0.49224 0.35301 1.00000
  Ho3 Ho 0.90712 0.50776 0.64699 1.00000
  Ho4 Ho 0.40712 0.99224 0.85301 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
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