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Pu2Sc2Pt3

Alexandria ALEX

Alex-ID: agm003304573 · Space group: Immm (#71)

Basic Information

Formula
Pu2Sc2Pt3
Alex-ID
agm003304573
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
154.24
ų
Cell a
4.7917
Å
Cell b
7.4209
Å
Cell c
4.8812
Å
α angle
70.84
°
β angle
89.99
°
γ angle
108.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Sc2Pt3
Pu
2.00 · 28.6%
Sc
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.7603
eV/atom
Corrected total energy
-64.9134
eV
Raw total energy
-64.9134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
19.6190
Total magnetisation
10.9825
μB

Additional Information

Prototype ID

A2B2C3_202_spg12

Decomposition

Pu4Pt3 ScPt Pu

Computed at

2022-02-03 22:56:54.907318

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: agm003304573).

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 agm003304573
data_agm003304573
_cell_length_a     4.79170
_cell_length_b     7.42091
_cell_length_c     4.88116
_cell_angle_alpha  70.84418
_cell_angle_beta   89.98729
_cell_angle_gamma  108.67644
_cell_volume       154.24489
_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 0.87729 0.75956 0.62009 1.00000
  Pu2 Pu 0.12271 0.24044 0.37991 1.00000
  Sc1 Sc 0.62845 0.25565 0.87172 1.00000
  Sc2 Sc 0.37155 0.74435 0.12828 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.74379 0.48465 0.25702 1.00000
  Pt3 Pt 0.25621 0.51535 0.74298 1.00000
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