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Tb4Tm5Pu

Alexandria ALEX

Alex-ID: agm003661173 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Tm5Pu
Alex-ID
agm003661173
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
312.27
ų
Cell a
5.3713
Å
Cell b
8.0839
Å
Cell c
8.0839
Å
α angle
83.66
°
β angle
70.60
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Tm5Pu
Tb
4.00 · 40.0%
Tm
5.00 · 50.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2738
eV/atom
Formation energy
0.2691
eV/atom
Corrected total energy
-52.5278
eV
Raw total energy
-52.5278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7130
Total magnetisation
5.7108
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tb5Tm4 TbTm5 Pu

Computed at

2022-04-08 05:02:38.046701

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: agm003661173).

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 agm003661173
data_agm003661173
_cell_length_a     5.37127
_cell_length_b     8.08387
_cell_length_c     8.08387
_cell_angle_alpha  83.66330
_cell_angle_beta   70.59634
_cell_angle_gamma  70.59634
_cell_volume       312.26562
_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 0.49978 0.32296 0.67705 1.00000
  Tb2 Tb 0.82274 0.67705 0.67704 1.00000
  Tb3 Tb 0.17683 0.32295 0.32296 1.00000
  Tb4 Tb 0.49979 0.67704 0.32295 1.00000
  Tm1 Tm 0.81619 0.36757 0.99999 1.00000
  Tm2 Tm 0.18376 0.99999 0.63243 1.00000
  Tm3 Tm 0.81618 0.00001 0.36757 1.00000
  Tm4 Tm 0.18375 0.63243 0.00001 1.00000
  Tm5 Tm 0.50523 1.00000 1.00000 1.00000
  Pu1 Pu 0.00605 0.00000 0.00000 1.00000
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