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Tb2Pu5Ti2

Alexandria ALEX

Alex-ID: agm009664823 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pu5Ti2
Alex-ID
agm009664823
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.41
ų
Cell a
3.4639
Å
Cell b
6.9232
Å
Cell c
8.8435
Å
α angle
86.48
°
β angle
96.92
°
γ angle
78.37
°

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
0.1800
eV/atom
Formation energy
0.1800
eV/atom
Corrected total energy
-95.0942
eV
Raw total energy
-95.0942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.2233
Total magnetisation
6.4104
μB

Additional Information

Prototype ID

A2B2C5_610_spg69

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: agm009664823).

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 agm009664823
data_agm009664823
_cell_length_a     3.46392
_cell_length_b     6.92320
_cell_length_c     8.84347
_cell_angle_alpha  86.48283
_cell_angle_beta   96.92038
_cell_angle_gamma  78.37214
_cell_volume       205.41175
_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 0.25431 0.39357 0.85786 1.00000
  Tb2 Tb 0.74569 0.60643 0.14214 1.00000
  Pu1 Pu 0.25622 0.84252 0.40261 1.00000
  Pu2 Pu 0.74378 0.15748 0.59739 1.00000
  Pu3 Pu 0.12998 0.33686 0.44972 1.00000
  Pu4 Pu 0.87002 0.66314 0.55028 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50233 0.19369 0.22238 1.00000
  Ti2 Ti 0.49767 0.80631 0.77762 1.00000
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