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SmPu(ThSb2)2

Alexandria ALEX

Alex-ID: agm044274640 · Space group: Imma (#74)

Basic Information

Formula
SmPu(ThSb2)2
Alex-ID
agm044274640
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
510.25
ų
Cell a
8.9691
Å
Cell b
8.9691
Å
Cell c
8.9691
Å
α angle
120.02
°
β angle
119.96
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu(ThSb2)2
Sm
2.00 · 12.5%
Pu
2.00 · 12.5%
Th
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.9317
eV/atom
Corrected total energy
-115.6864
eV
Raw total energy
-115.6864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
31.0243
Total magnetisation
11.6101
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

PuTh2Sb3 Th3Sb4 Pu4Sb3 Sm3ThSb4

Computed at

2025-03-12 23:43:51

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: agm044274640).

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 agm044274640
data_agm044274640
_cell_length_a     8.96912
_cell_length_b     8.96912
_cell_length_c     8.96912
_cell_angle_alpha  120.02395
_cell_angle_beta   119.96037
_cell_angle_gamma  90.01359
_cell_volume       510.25384
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.24966 0.75136 0.49830 1.00000
  Sb2 Sb 0.75306 0.75136 0.00170 1.00000
  Sb3 Sb 0.24694 0.24864 0.99830 1.00000
  Sb4 Sb 0.75034 0.24864 0.50170 1.00000
  Sb5 Sb 0.24919 0.24609 0.49690 1.00000
  Sb6 Sb 0.24919 0.75229 0.00310 1.00000
  Sb7 Sb 0.75081 0.24771 0.99690 1.00000
  Sb8 Sb 0.75081 0.75391 0.50310 1.00000
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