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Sm2Pu3UP6

Alexandria ALEX

Alex-ID: agm004621171 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Pu3UP6
Alex-ID
agm004621171
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.68
ų
Cell a
4.0217
Å
Cell b
8.0173
Å
Cell c
8.9746
Å
α angle
102.76
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Pu3UP6
Sm
2.00 · 16.7%
Pu
3.00 · 25.0%
U
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-1.2398
eV/atom
Corrected total energy
-111.0674
eV
Raw total energy
-111.0674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
34.1575
Total magnetisation
3.1747
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm5UP6 Pu5UP6

Computed at

2022-06-28 20:48:54.551948

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: agm004621171).

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 agm004621171
data_agm004621171
_cell_length_a     4.02172
_cell_length_b     8.01733
_cell_length_c     8.97465
_cell_angle_alpha  102.76298
_cell_angle_beta   102.94761
_cell_angle_gamma  90.00000
_cell_volume       274.67533
_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
  Sm1 Sm 0.83373 0.66595 0.66746 1.00000
  Sm2 Sm 0.16627 0.33405 0.33254 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83145 0.16701 0.66290 1.00000
  Pu3 Pu 0.16855 0.83299 0.33710 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  P1 P 0.33617 0.92639 0.67234 1.00000
  P2 P 0.66502 0.59069 0.33004 1.00000
  P3 P 0.66383 0.07361 0.32766 1.00000
  P4 P 0.99768 0.24287 0.99536 1.00000
  P5 P 0.00232 0.75713 0.00464 1.00000
  P6 P 0.33498 0.40931 0.66996 1.00000
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