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Pu7Sc3Ni4

Alexandria ALEX

Alex-ID: agm010056093 · Space group: C2/m (#12)

Basic Information

Formula
Pu7Sc3Ni4
Alex-ID
agm010056093
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.65
ų
Cell a
7.3632
Å
Cell b
7.3632
Å
Cell c
10.7754
Å
α angle
53.13
°
β angle
53.13
°
γ angle
35.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7Sc3Ni4
Pu
7.00 · 50.0%
Sc
3.00 · 21.4%
Ni
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2230
eV/atom
Formation energy
-0.0342
eV/atom
Corrected total energy
-142.9318
eV
Raw total energy
-142.9318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
33.1264
Total magnetisation
-5.3769
μB

Additional Information

Prototype ID

A3B4C7_32_spg12

Decomposition

ScNi2 ScNi Pu

Computed at

2024-04-06 14:58:25

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: agm010056093).

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 agm010056093
data_agm010056093
_cell_length_a     7.36319
_cell_length_b     7.36319
_cell_length_c     10.77541
_cell_angle_alpha  53.13024
_cell_angle_beta   53.13024
_cell_angle_gamma  35.86782
_cell_volume       265.64817
_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 0.61949 0.61949 0.55369 1.00000
  Pu2 Pu 0.55249 0.55249 0.14926 1.00000
  Pu3 Pu 0.14673 0.14673 0.09541 1.00000
  Pu4 Pu 0.38051 0.38051 0.44631 1.00000
  Pu5 Pu 0.85327 0.85327 0.90459 1.00000
  Pu6 Pu 0.00000 0.00000 0.00000 1.00000
  Pu7 Pu 0.44751 0.44751 0.85074 1.00000
  Sc1 Sc 0.71138 0.71138 0.76068 1.00000
  Sc2 Sc 0.28862 0.28862 0.23932 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33429 0.33429 0.71825 1.00000
  Ni2 Ni 0.66571 0.66571 0.28175 1.00000
  Ni3 Ni 0.13474 0.13474 0.68290 1.00000
  Ni4 Ni 0.86526 0.86526 0.31710 1.00000
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