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PuUTc2

Alexandria ALEX

Alex-ID: agm005698235 · Space group: P2_1/m (#11)

Basic Information

Formula
PuUTc2
Alex-ID
agm005698235
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
139.28
ų
Cell a
4.5614
Å
Cell b
5.6079
Å
Cell c
6.9904
Å
α angle
128.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuUTc2
Pu
2.00 · 25.0%
U
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
0.0440
eV/atom
Corrected total energy
-92.3523
eV
Raw total energy
-92.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.2087
Total magnetisation
5.8007
μB

Additional Information

Prototype ID

ABC2_3071_spg6

Decomposition

PuU3Tc2 Pu Tc

Computed at

2023-07-13 17:10:12.609887

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: agm005698235).

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 agm005698235
data_agm005698235
_cell_length_a     4.56135
_cell_length_b     5.60788
_cell_length_c     6.99036
_cell_angle_alpha  128.83856
_cell_angle_beta   90.00134
_cell_angle_gamma  89.99992
_cell_volume       139.27795
_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 0.74998 0.20575 0.27787 1.00000
  Pu2 Pu 0.25002 0.79425 0.72213 1.00000
  U1 U 0.25000 0.41129 0.24899 1.00000
  U2 U 0.75000 0.58871 0.75101 1.00000
  Tc1 Tc 0.74999 0.85135 0.40704 1.00000
  Tc2 Tc 0.25001 0.14865 0.59296 1.00000
  Tc3 Tc 0.24996 0.72608 0.08921 1.00000
  Tc4 Tc 0.75004 0.27392 0.91079 1.00000
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