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Pu2Zr2Sc3

Alexandria ALEX

Alex-ID: agm009356166 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Zr2Sc3
Alex-ID
agm009356166
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.68
ų
Cell a
5.6163
Å
Cell b
5.6163
Å
Cell c
9.7656
Å
α angle
96.11
°
β angle
96.11
°
γ angle
33.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zr2Sc3
Pu
2.00 · 28.6%
Zr
2.00 · 28.6%
Sc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-64.2746
eV
Raw total energy
-64.2746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.0708
Total magnetisation
-11.0411
μB

Additional Information

Prototype ID

A2B2C3_528_spg2

Decomposition

ZrSc2 Zr3Sc Pu

Computed at

2024-03-07 21:41:00.857530

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: agm009356166).

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 agm009356166
data_agm009356166
_cell_length_a     5.61625
_cell_length_b     5.61625
_cell_length_c     9.76556
_cell_angle_alpha  96.11045
_cell_angle_beta   96.11045
_cell_angle_gamma  33.21353
_cell_volume       167.68179
_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 0.28451 0.28451 0.14724 1.00000
  Pu2 Pu 0.71549 0.71549 0.85276 1.00000
  Zr1 Zr 0.85307 0.85307 0.42900 1.00000
  Zr2 Zr 0.14693 0.14693 0.57100 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.56871 0.56871 0.29168 1.00000
  Sc3 Sc 0.43129 0.43129 0.70832 1.00000
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