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Pu2USn

Alexandria ALEX

Alex-ID: agm005778947 · Space group: P2/c (#13)

Basic Information

Formula
Pu2USn
Alex-ID
agm005778947
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
364.52
ų
Cell a
6.4952
Å
Cell b
5.4679
Å
Cell c
10.8087
Å
α angle
90.00
°
β angle
71.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2USn
Pu
8.00 · 50.0%
U
4.00 · 25.0%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
-0.0382
eV/atom
Corrected total energy
-176.4300
eV
Raw total energy
-176.4300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
36.1780
Total magnetisation
0.5339
μB

Additional Information

Prototype ID

ABC2_8476_spg63

Decomposition

Pu2Sn U

Computed at

2023-07-13 17:53:57.037603

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: agm005778947).

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 agm005778947
data_agm005778947
_cell_length_a     6.49521
_cell_length_b     5.46788
_cell_length_c     10.80869
_cell_angle_alpha  90.00000
_cell_angle_beta   71.72797
_cell_angle_gamma  90.00000
_cell_volume       364.51554
_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 0.19789 0.27682 0.10887 1.00000
  Pu2 Pu 0.80211 0.72318 0.89113 1.00000
  Pu3 Pu 0.30211 0.27682 0.39113 1.00000
  Pu4 Pu 0.69789 0.72318 0.60887 1.00000
  Pu5 Pu 0.52707 0.17261 0.87648 1.00000
  Pu6 Pu 0.47293 0.82739 0.12352 1.00000
  Pu7 Pu 0.97293 0.17261 0.62352 1.00000
  Pu8 Pu 0.02707 0.82739 0.37648 1.00000
  U1 U 0.53014 0.86832 0.35371 1.00000
  U2 U 0.46986 0.13168 0.64629 1.00000
  U3 U 0.96986 0.86832 0.14629 1.00000
  U4 U 0.03014 0.13168 0.85371 1.00000
  Sn1 Sn 0.19821 0.66062 0.62062 1.00000
  Sn2 Sn 0.80179 0.33938 0.37938 1.00000
  Sn3 Sn 0.30179 0.66062 0.87938 1.00000
  Sn4 Sn 0.69821 0.33938 0.12062 1.00000
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