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Tb5TmPu

Alexandria ALEX

Alex-ID: agm005807841 · Space group: C2/m (#12)

Basic Information

Formula
Tb5TmPu
Alex-ID
agm005807841
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.49
ų
Cell a
5.7577
Å
Cell b
7.1408
Å
Cell c
7.1408
Å
α angle
73.90
°
β angle
87.06
°
γ angle
87.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5TmPu
Tb
5.00 · 71.4%
Tm
1.00 · 14.3%
Pu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.8794
eV/atom
Formation energy
0.8770
eV/atom
Corrected total energy
-35.8261
eV
Raw total energy
-35.8261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.8461
Total magnetisation
5.6225
μB

Additional Information

Prototype ID

ABC5_832_spg65

Decomposition

Tb5Tm Pu

Computed at

2023-07-15 07:08:40.664474

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: agm005807841).

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 agm005807841
data_agm005807841
_cell_length_a     5.75769
_cell_length_b     7.14083
_cell_length_c     7.14083
_cell_angle_alpha  73.89706
_cell_angle_beta   87.05830
_cell_angle_gamma  87.05830
_cell_volume       281.49203
_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 0.96207 0.24137 0.24137 1.00000
  Tb2 Tb 0.00000 0.31060 0.68940 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 1.00000 0.68940 0.31060 1.00000
  Tb5 Tb 0.03793 0.75863 0.75863 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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