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SmPu2Sb2As

Alexandria ALEX

Alex-ID: agm064705207 · Space group: P-3m1 (#164)

Basic Information

Formula
SmPu2Sb2As
Alex-ID
agm064705207
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
173.73
ų
Cell a
4.3371
Å
Cell b
4.3371
Å
Cell c
10.6646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu2Sb2As
Sm
1.00 · 16.7%
Pu
2.00 · 33.3%
Sb
2.00 · 33.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.9142
eV/atom
Corrected total energy
-51.7669
eV
Raw total energy
-51.7669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7693
Total magnetisation
10.0675
μB

Additional Information

Prototype ID

ABC2D2_564_spg12

Decomposition

PuSb2 Pu4Sb3 SmSb PuAs

Computed at

2025-04-15 16:25:47

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: agm064705207).

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 agm064705207
data_agm064705207
_cell_length_a     4.33708
_cell_length_b     4.33708
_cell_length_c     10.66456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.72712
_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
  Pu1 Pu 0.33333 0.66667 0.14765 1.00000
  Pu2 Pu 0.66667 0.33333 0.85235 1.00000
  Sb1 Sb 0.33333 0.66667 0.67796 1.00000
  Sb2 Sb 0.66667 0.33333 0.32204 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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