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SmHo(PuSb2)2

Alexandria ALEX

Alex-ID: agm004843473 · Space group: P2/m (#10)

Basic Information

Formula
SmHo(PuSb2)2
Alex-ID
agm004843473
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
244.58
ų
Cell a
4.4276
Å
Cell b
7.6679
Å
Cell c
7.6441
Å
α angle
109.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo(PuSb2)2
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
Pu
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.8661
eV/atom
Corrected total energy
-61.3839
eV
Raw total energy
-61.3839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
28.0884
Total magnetisation
10.0721
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sm2HoSb3 SmHo2Sb3 Pu4Sb3 PuSb2

Computed at

2023-02-08 02:07:12.293088

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: agm004843473).

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 agm004843473
data_agm004843473
_cell_length_a     4.42763
_cell_length_b     7.66788
_cell_length_c     7.64409
_cell_angle_alpha  109.53513
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.58235
_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 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.24695 0.25057 1.00000
  Sb2 Sb 0.50000 0.75305 0.74943 1.00000
  Sb3 Sb 0.00000 0.24576 0.74702 1.00000
  Sb4 Sb 0.00000 0.75424 0.25298 1.00000
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