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Pu2ScSb3

Alexandria ALEX

Alex-ID: agm005759429 · Space group: Immm (#71)

Basic Information

Formula
Pu2ScSb3
Alex-ID
agm005759429
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.27
ų
Cell a
4.3351
Å
Cell b
6.1573
Å
Cell c
7.5042
Å
α angle
114.22
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ScSb3
Pu
2.00 · 33.3%
Sc
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.6898
eV/atom
Corrected total energy
-51.5013
eV
Raw total energy
-51.5013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
24.7474
Total magnetisation
10.1102
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Pu3ScSb5 ScSb Pu4Sb3

Computed at

2023-08-24 20:25:41.440417

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: agm005759429).

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 agm005759429
data_agm005759429
_cell_length_a     4.33512
_cell_length_b     6.15735
_cell_length_c     7.50423
_cell_angle_alpha  114.22099
_cell_angle_beta   106.78882
_cell_angle_gamma  90.00000
_cell_volume       173.27112
_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
  Pu1 Pu 0.66944 0.16944 0.33888 1.00000
  Pu2 Pu 0.33056 0.83056 0.66112 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.34200 0.34200 0.68400 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.65800 0.65800 0.31600 1.00000
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