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Tb2Pu5Ti2

Alexandria ALEX

Alex-ID: agm009653979 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pu5Ti2
Alex-ID
agm009653979
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.52
ų
Cell a
6.1948
Å
Cell b
6.1948
Å
Cell c
9.9255
Å
α angle
79.48
°
β angle
79.48
°
γ angle
33.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu5Ti2
Tb
2.00 · 22.2%
Pu
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3207
eV/atom
Formation energy
0.3207
eV/atom
Corrected total energy
-93.8277
eV
Raw total energy
-93.8277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
24.5037
Total magnetisation
-4.7202
μB

Additional Information

Prototype ID

A2B2C5_292_spg12

Decomposition

Tb Pu Ti

Computed at

2024-04-06 15:03:31

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: agm009653979).

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 agm009653979
data_agm009653979
_cell_length_a     6.19478
_cell_length_b     6.19478
_cell_length_c     9.92547
_cell_angle_alpha  79.48303
_cell_angle_beta   79.48303
_cell_angle_gamma  33.34236
_cell_volume       205.51910
_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 0.95989 0.95989 0.17302 1.00000
  Tb2 Tb 0.04011 0.04011 0.82698 1.00000
  Pu1 Pu 0.66311 0.66311 0.57662 1.00000
  Pu2 Pu 0.33689 0.33689 0.42338 1.00000
  Pu3 Pu 0.68852 0.68852 0.01316 1.00000
  Pu4 Pu 0.31148 0.31148 0.98684 1.00000
  Pu5 Pu 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.67669 0.67669 0.25421 1.00000
  Ti2 Ti 0.32331 0.32331 0.74579 1.00000
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