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Pu2Zr4Sc3

Alexandria ALEX

Alex-ID: agm005692108 · Space group: Cccm (#66)

Basic Information

Formula
Pu2Zr4Sc3
Alex-ID
agm005692108
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
424.83
ų
Cell a
5.3549
Å
Cell b
10.4009
Å
Cell c
10.4007
Å
α angle
71.05
°
β angle
59.07
°
γ angle
59.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zr4Sc3
Pu
4.00 · 22.2%
Zr
8.00 · 44.4%
Sc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-161.5368
eV
Raw total energy
-161.5368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
31.8093
Total magnetisation
20.7981
μB

Additional Information

Prototype ID

A2B3C4_404_spg15

Decomposition

ZrSc2 Zr3Sc Pu

Computed at

2023-06-30 23:13:32.138886

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: agm005692108).

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 agm005692108
data_agm005692108
_cell_length_a     5.35493
_cell_length_b     10.40086
_cell_length_c     10.40073
_cell_angle_alpha  71.05278
_cell_angle_beta   59.07434
_cell_angle_gamma  59.07382
_cell_volume       424.83041
_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 0.32556 0.17144 0.50197 1.00000
  Pu2 Pu 0.17445 0.49804 0.82853 1.00000
  Pu3 Pu 0.67444 0.82856 0.49803 1.00000
  Pu4 Pu 0.82555 0.50196 0.17147 1.00000
  Zr1 Zr 0.37084 0.80778 0.32159 1.00000
  Zr2 Zr 0.12917 0.67841 0.19222 1.00000
  Zr3 Zr 0.62916 0.19222 0.67841 1.00000
  Zr4 Zr 0.87083 0.32159 0.80778 1.00000
  Zr5 Zr 0.98673 0.16853 0.34372 1.00000
  Zr6 Zr 0.51326 0.65629 0.83147 1.00000
  Zr7 Zr 0.01327 0.83147 0.65628 1.00000
  Zr8 Zr 0.48674 0.34371 0.16853 1.00000
  Sc1 Sc 0.80816 0.01077 0.18079 1.00000
  Sc2 Sc 0.69185 0.81921 0.98922 1.00000
  Sc3 Sc 0.19184 0.98923 0.81921 1.00000
  Sc4 Sc 0.30815 0.18079 0.01078 1.00000
  Sc5 Sc 0.25005 0.49969 0.50029 1.00000
  Sc6 Sc 0.74995 0.50031 0.49971 1.00000
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