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Sm(PuI3)2

Alexandria ALEX

Alex-ID: agm005758236 · Space group: C2/m (#12)

Basic Information

Formula
Sm(PuI3)2
Alex-ID
agm005758236
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.76
ų
Cell a
4.2946
Å
Cell b
8.9564
Å
Cell c
10.8778
Å
α angle
110.53
°
β angle
90.00
°
γ angle
103.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(PuI3)2
Sm
1.00 · 11.1%
Pu
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-1.1298
eV/atom
Corrected total energy
-52.8566
eV
Raw total energy
-52.8566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
23.1836
Total magnetisation
12.8268
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

PuI2 SmI3 Pu

Computed at

2023-07-07 12:47:41.328140

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: agm005758236).

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 agm005758236
data_agm005758236
_cell_length_a     4.29456
_cell_length_b     8.95639
_cell_length_c     10.87777
_cell_angle_alpha  110.53291
_cell_angle_beta   90.00040
_cell_angle_gamma  103.87160
_cell_volume       378.76131
_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 1.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.66624 0.33251 0.83372 1.00000
  Pu2 Pu 0.33373 0.66751 0.16628 1.00000
  I1 I 0.30529 0.61061 0.86234 1.00000
  I2 I 0.69469 0.38941 0.13765 1.00000
  I3 I 0.97429 0.94861 0.19874 1.00000
  I4 I 0.63844 0.27688 0.52756 1.00000
  I5 I 0.02570 0.05141 0.80127 1.00000
  I6 I 0.36156 0.72312 0.47244 1.00000
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