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Pu2Np5Sc2

Alexandria ALEX

Alex-ID: agm009782841 · Space group: P-1 (#2)

Basic Information

Formula
Pu2Np5Sc2
Alex-ID
agm009782841
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.32
ų
Cell a
3.2807
Å
Cell b
5.3624
Å
Cell c
11.1075
Å
α angle
103.36
°
β angle
95.75
°
γ angle
77.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Np5Sc2
Pu
2.00 · 22.2%
Np
5.00 · 55.6%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
0.2275
eV/atom
Corrected total energy
-103.9827
eV
Raw total energy
-103.9827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
23.3048
Total magnetisation
5.0804
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

Pu Np Sc

Computed at

2024-04-01 07:20:21

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: agm009782841).

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 agm009782841
data_agm009782841
_cell_length_a     3.28070
_cell_length_b     5.36236
_cell_length_c     11.10747
_cell_angle_alpha  103.36008
_cell_angle_beta   95.74658
_cell_angle_gamma  77.45854
_cell_volume       185.32425
_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 0.42060 0.21574 0.76250 1.00000
  Pu2 Pu 0.57940 0.78426 0.23750 1.00000
  Np1 Np 0.38122 0.80392 0.44679 1.00000
  Np2 Np 0.61878 0.19608 0.55321 1.00000
  Np3 Np 0.44509 0.37908 0.07515 1.00000
  Np4 Np 0.55491 0.62092 0.92485 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.03204 0.29548 0.31466 1.00000
  Sc2 Sc 0.96796 0.70452 0.68534 1.00000
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