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Pu5(UTi)2

Alexandria ALEX

Alex-ID: agm010055360 · Space group: P-1 (#2)

Basic Information

Formula
Pu5(UTi)2
Alex-ID
agm010055360
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.91
ų
Cell a
3.3242
Å
Cell b
5.6435
Å
Cell c
11.3548
Å
α angle
115.02
°
β angle
108.60
°
γ angle
89.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(UTi)2
Pu
5.00 · 55.6%
U
2.00 · 22.2%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2320
eV/atom
Formation energy
0.2050
eV/atom
Corrected total energy
-108.1808
eV
Raw total energy
-108.1808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
21.9923
Total magnetisation
11.9332
μB

Additional Information

Prototype ID

A2B2C5_276_spg12

Decomposition

U2Ti Pu Ti

Computed at

2024-03-19 08:07:24

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: agm010055360).

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 agm010055360
data_agm010055360
_cell_length_a     3.32416
_cell_length_b     5.64352
_cell_length_c     11.35478
_cell_angle_alpha  115.01660
_cell_angle_beta   108.59872
_cell_angle_gamma  89.60165
_cell_volume       180.90964
_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 0.19415 0.32206 0.94220 1.00000
  Pu2 Pu 0.80585 0.67794 0.05780 1.00000
  Pu3 Pu 0.69287 0.71527 0.47956 1.00000
  Pu4 Pu 0.30713 0.28473 0.52044 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50420 0.86128 0.25579 1.00000
  U2 U 0.49580 0.13872 0.74421 1.00000
  Ti1 Ti 0.92712 0.35191 0.22854 1.00000
  Ti2 Ti 0.07288 0.64809 0.77146 1.00000
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