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Pu2Sc5Cr2

Alexandria ALEX

Alex-ID: agm009948543 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Sc5Cr2
Alex-ID
agm009948543
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.64
ų
Cell a
7.6458
Å
Cell b
7.6458
Å
Cell c
7.9874
Å
α angle
69.62
°
β angle
69.62
°
γ angle
25.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Sc5Cr2
Pu
2.00 · 22.2%
Sc
5.00 · 55.6%
Cr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
0.2311
eV/atom
Corrected total energy
-77.4884
eV
Raw total energy
-77.4884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.1635
Total magnetisation
2.7352
μB

Additional Information

Prototype ID

A2B2C5_488_spg12

Decomposition

Pu Sc Cr

Computed at

2024-04-06 14:58:35

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: agm009948543).

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 agm009948543
data_agm009948543
_cell_length_a     7.64580
_cell_length_b     7.64580
_cell_length_c     7.98744
_cell_angle_alpha  69.62262
_cell_angle_beta   69.62262
_cell_angle_gamma  25.18798
_cell_volume       185.64281
_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 0.30596 0.30596 0.48577 1.00000
  Pu2 Pu 0.69404 0.69404 0.51423 1.00000
  Sc1 Sc 0.80862 0.80862 0.81732 1.00000
  Sc2 Sc 0.19138 0.19138 0.18268 1.00000
  Sc3 Sc 0.89274 0.89274 0.12898 1.00000
  Sc4 Sc 0.10726 0.10726 0.87102 1.00000
  Sc5 Sc 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.52887 0.52887 0.19106 1.00000
  Cr2 Cr 0.47113 0.47113 0.80894 1.00000
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