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Tb2Pu2U5

Alexandria ALEX

Alex-ID: agm010021772 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pu2U5
Alex-ID
agm010021772
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.72
ų
Cell a
4.6648
Å
Cell b
6.0450
Å
Cell c
8.8703
Å
α angle
100.72
°
β angle
105.24
°
γ angle
112.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu2U5
Tb
2.00 · 22.2%
Pu
2.00 · 22.2%
U
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.2124
eV/atom
Corrected total energy
-92.4580
eV
Raw total energy
-92.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.3059
Total magnetisation
6.3211
μB

Additional Information

Prototype ID

A2B2C5_708_spg12

Decomposition

Tb Pu U

Computed at

2024-06-28 00:23:14.797862

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: agm010021772).

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 agm010021772
data_agm010021772
_cell_length_a     4.66479
_cell_length_b     6.04501
_cell_length_c     8.87035
_cell_angle_alpha  100.72316
_cell_angle_beta   105.24057
_cell_angle_gamma  112.69487
_cell_volume       210.71714
_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 0.78089 0.17345 0.38842 1.00000
  Tb2 Tb 0.21911 0.82655 0.61158 1.00000
  Pu1 Pu 0.97369 0.72212 0.22549 1.00000
  Pu2 Pu 0.02631 0.27788 0.77451 1.00000
  U1 U 0.39614 0.53053 0.26178 1.00000
  U2 U 0.60386 0.46947 0.73822 1.00000
  U3 U 0.35668 0.72408 0.98922 1.00000
  U4 U 0.64332 0.27592 0.01078 1.00000
  U5 U 0.00000 0.00000 0.00000 1.00000
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