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Pu2U2Ti5

Alexandria ALEX

Alex-ID: agm010051676 · Space group: C2/m (#12)

Basic Information

Formula
Pu2U2Ti5
Alex-ID
agm010051676
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.74
ų
Cell a
3.6055
Å
Cell b
5.4336
Å
Cell c
9.6722
Å
α angle
72.80
°
β angle
90.00
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2U2Ti5
Pu
2.00 · 22.2%
U
2.00 · 22.2%
Ti
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
0.0843
eV/atom
Corrected total energy
-89.9560
eV
Raw total energy
-89.9560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.6951
Total magnetisation
3.8888
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

U2Ti Pu Ti

Computed at

2024-04-06 15:04:27

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: agm010051676).

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 agm010051676
data_agm010051676
_cell_length_a     3.60551
_cell_length_b     5.43360
_cell_length_c     9.67225
_cell_angle_alpha  72.79789
_cell_angle_beta   89.99814
_cell_angle_gamma  70.61962
_cell_volume       169.73994
_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
  Pu1 Pu 0.65180 0.69622 0.23215 1.00000
  Pu2 Pu 0.34820 0.30378 0.76785 1.00000
  U1 U 0.02113 0.95737 0.31788 1.00000
  U2 U 0.97887 0.04263 0.68212 1.00000
  Ti1 Ti 0.66767 0.66476 0.89876 1.00000
  Ti2 Ti 0.33233 0.33524 0.10124 1.00000
  Ti3 Ti 0.33117 0.33766 0.43996 1.00000
  Ti4 Ti 0.66883 0.66234 0.56004 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
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