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Sm2PuSb3

Alexandria ALEX

Alex-ID: agm005656363 · Space group: C2/m (#12)

Basic Information

Formula
Sm2PuSb3
Alex-ID
agm005656363
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.23
ų
Cell a
7.7198
Å
Cell b
7.7198
Å
Cell c
7.7096
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PuSb3
Sm
4.00 · 33.3%
Pu
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.9776
eV/atom
Corrected total energy
-84.0236
eV
Raw total energy
-84.0236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
30.0193
Total magnetisation
10.0705
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

PuSb2 Pu4Sb3 SmSb

Computed at

2023-08-24 17:37:31.119923

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: agm005656363).

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 agm005656363
data_agm005656363
_cell_length_a     7.71983
_cell_length_b     7.71983
_cell_length_c     7.70963
_cell_angle_alpha  99.59873
_cell_angle_beta   99.59870
_cell_angle_gamma  119.97710
_cell_volume       375.22897
_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 0.83334 0.16666 0.50000 1.00000
  Sm2 Sm 0.33333 0.66666 0.00000 1.00000
  Sm3 Sm 0.16776 0.83223 0.50000 1.00000
  Sm4 Sm 0.49891 0.50110 0.50000 1.00000
  Pu1 Pu 0.00014 0.99986 1.00000 1.00000
  Pu2 Pu 0.66653 0.33347 1.00000 1.00000
  Sb1 Sb 0.58771 0.92105 0.75336 1.00000
  Sb2 Sb 0.07895 0.41228 0.24664 1.00000
  Sb3 Sb 0.91456 0.58445 0.75359 1.00000
  Sb4 Sb 0.25113 0.24789 0.75358 1.00000
  Sb5 Sb 0.41555 0.08544 0.24642 1.00000
  Sb6 Sb 0.75211 0.74888 0.24641 1.00000
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