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PuZr2Sc

Alexandria ALEX

Alex-ID: agm005646923 · Space group: I4/mmm (#139)

Basic Information

Formula
PuZr2Sc
Alex-ID
agm005646923
Elements
3
Sites
4
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.07
ų
Cell a
4.5469
Å
Cell b
5.5613
Å
Cell c
5.5613
Å
α angle
48.45
°
β angle
65.87
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZr2Sc
Pu
1.00 · 25.0%
Zr
2.00 · 50.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
0.0583
eV/atom
Corrected total energy
-37.5268
eV
Raw total energy
-37.5268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
6.8823
Total magnetisation
5.6067
μB

Additional Information

Prototype ID

ABC2_7171_spg139

Decomposition

ZrSc2 Zr3Sc Pu

Computed at

2023-07-14 17:40:47.010157

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: agm005646923).

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 agm005646923
data_agm005646923
_cell_length_a     4.54685
_cell_length_b     5.56132
_cell_length_c     5.56131
_cell_angle_alpha  48.44965
_cell_angle_beta   65.86501
_cell_angle_gamma  65.86495
_cell_volume       94.06920
_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 0.75001 0.74983 0.75017 1.00000
  Zr1 Zr 0.99974 0.00017 0.00017 1.00000
  Zr2 Zr 0.50027 0.49983 0.49983 1.00000
  Sc1 Sc 0.24999 0.25017 0.24983 1.00000
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