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PuNp3Pt8

Alexandria ALEX

Alex-ID: agm054116643 · Space group: R3m (#160)

Basic Information

Formula
PuNp3Pt8
Alex-ID
agm054116643
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
227.60
ų
Cell a
9.4299
Å
Cell b
9.4299
Å
Cell c
9.4299
Å
α angle
33.51
°
β angle
33.51
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp3Pt8
Pu
1.00 · 8.3%
Np
3.00 · 25.0%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.6605
eV/atom
Corrected total energy
-109.7841
eV
Raw total energy
-109.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0990
Total magnetisation
17.5598
μB

Additional Information

Prototype ID

AB3C8_300_spg1

Decomposition

PuNpPt4 NpPt2

Computed at

2024-09-13 12:40:58.432870

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: agm054116643).

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 agm054116643
data_agm054116643
_cell_length_a     9.42991
_cell_length_b     9.42991
_cell_length_c     9.42991
_cell_angle_alpha  33.50688
_cell_angle_beta   33.50688
_cell_angle_gamma  33.50688
_cell_volume       227.59657
_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 0.12501 0.12501 0.12501 1.00000
  Np1 Np 0.62521 0.62521 0.62521 1.00000
  Np2 Np 0.99932 0.99932 0.99932 1.00000
  Np3 Np 0.50030 0.50030 0.50030 1.00000
  Pt1 Pt 0.56232 0.06201 0.56232 1.00000
  Pt2 Pt 0.06242 0.56291 0.06242 1.00000
  Pt3 Pt 0.06201 0.56232 0.56232 1.00000
  Pt4 Pt 0.56291 0.06242 0.06242 1.00000
  Pt5 Pt 0.81239 0.81239 0.81239 1.00000
  Pt6 Pt 0.31243 0.31243 0.31243 1.00000
  Pt7 Pt 0.56232 0.56232 0.06201 1.00000
  Pt8 Pt 0.06242 0.06242 0.56291 1.00000
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