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PuU6Ga

Alexandria ALEX

Alex-ID: agm014777368 · Space group: P-1 (#2)

Basic Information

Formula
PuU6Ga
Alex-ID
agm014777368
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
325.22
ų
Cell a
5.8034
Å
Cell b
6.3895
Å
Cell c
10.2886
Å
α angle
101.84
°
β angle
89.59
°
γ angle
118.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU6Ga
Pu
2.00 · 12.5%
U
12.00 · 75.0%
Ga
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-169.8756
eV
Raw total energy
-169.8756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
39.1835
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC6_635_spg15

Decomposition

PuUGa U

Computed at

2024-10-16 13:58:16.593836

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: agm014777368).

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 agm014777368
data_agm014777368
_cell_length_a     5.80341
_cell_length_b     6.38947
_cell_length_c     10.28856
_cell_angle_alpha  101.83950
_cell_angle_beta   89.58833
_cell_angle_gamma  118.83404
_cell_volume       325.21954
_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 0.70609 0.69366 0.13473 1.00000
  Pu2 Pu 0.20669 0.69469 0.63470 1.00000
  U1 U 0.61890 0.28450 0.00848 1.00000
  U2 U 0.86932 0.25969 0.54175 1.00000
  U3 U 0.79213 0.60127 0.34157 1.00000
  U4 U 0.05636 0.69413 0.86183 1.00000
  U5 U 0.79245 0.10222 0.26118 1.00000
  U6 U 0.54286 0.12929 0.72888 1.00000
  U7 U 0.20198 0.48662 0.15458 1.00000
  U8 U 0.49938 0.52286 0.67414 1.00000
  U9 U 0.62018 0.78556 0.92774 1.00000
  U10 U 0.35493 0.69323 0.40716 1.00000
  U11 U 0.20948 0.89908 0.11466 1.00000
  U12 U 0.91243 0.86496 0.59496 1.00000
  Ga1 Ga 0.10176 0.22881 0.86060 1.00000
  Ga2 Ga 0.30955 0.15887 0.40839 1.00000
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