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Tb2Pm6Pu

Alexandria ALEX

Alex-ID: agm005684632 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tb2Pm6Pu
Alex-ID
agm005684632
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
595.37
ų
Cell a
10.8066
Å
Cell b
5.0990
Å
Cell c
10.8047
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm6Pu
Tb
4.00 · 22.2%
Pm
12.00 · 66.7%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
0.0555
eV/atom
Corrected total energy
-103.2011
eV
Raw total energy
-103.2011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.5443
Total magnetisation
12.7604
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Tb5Pm3 Pm Pu

Computed at

2023-07-09 07:45:05.789220

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: agm005684632).

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 agm005684632
data_agm005684632
_cell_length_a     10.80659
_cell_length_b     5.09899
_cell_length_c     10.80473
_cell_angle_alpha  90.00886
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       595.36909
_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 0.66424 0.00009 0.16447 1.00000
  Tb2 Tb 0.16424 0.49991 0.33553 1.00000
  Tb3 Tb 0.83576 0.50009 0.66447 1.00000
  Tb4 Tb 0.33576 0.99991 0.83553 1.00000
  Pm1 Pm 0.00020 1.00000 0.82936 1.00000
  Pm2 Pm 0.32939 0.99990 0.49993 1.00000
  Pm3 Pm 0.33553 0.99991 0.16422 1.00000
  Pm4 Pm 0.83553 0.50009 0.33578 1.00000
  Pm5 Pm 0.82939 0.50010 0.00007 1.00000
  Pm6 Pm 0.50020 0.50000 0.67064 1.00000
  Pm7 Pm 0.99980 0.00000 0.17064 1.00000
  Pm8 Pm 0.67061 0.00010 0.50007 1.00000
  Pm9 Pm 0.66447 0.00009 0.83578 1.00000
  Pm10 Pm 0.16447 0.49991 0.66422 1.00000
  Pm11 Pm 0.17061 0.49990 0.99993 1.00000
  Pm12 Pm 0.49980 0.50000 0.32936 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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