Navigation

HEAS Data Platform · Materials Science Database

PuNp4Pa3As8

Alexandria ALEX

Alex-ID: agm004736062 · Space group: R-3m (#166)

Basic Information

Formula
PuNp4Pa3As8
Alex-ID
agm004736062
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
392.14
ų
Cell a
8.2443
Å
Cell b
8.1876
Å
Cell c
8.2444
Å
α angle
120.23
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp4Pa3As8
Pu
1.00 · 6.3%
Np
4.00 · 25.0%
Pa
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.8712
eV/atom
Corrected total energy
-145.7266
eV
Raw total energy
-145.7266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
51.5905
Total magnetisation
-14.6335
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PuNp(PaAs2)2 Np3PaAs4

Computed at

2023-02-02 20:22:47.080635

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: agm004736062).

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 agm004736062
data_agm004736062
_cell_length_a     8.24427
_cell_length_b     8.18760
_cell_length_c     8.24438
_cell_angle_alpha  120.22937
_cell_angle_beta   119.99957
_cell_angle_gamma  90.00000
_cell_volume       392.13888
_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 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Np4 Np 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  As1 As 0.25051 0.74931 0.99880 1.00000
  As2 As 0.25051 0.74931 0.50102 1.00000
  As3 As 0.25037 0.25110 0.50073 1.00000
  As4 As 0.74829 0.74931 0.99880 1.00000
  As5 As 0.25171 0.25069 0.00120 1.00000
  As6 As 0.74963 0.74890 0.49927 1.00000
  As7 As 0.74949 0.25069 0.49898 1.00000
  As8 As 0.74949 0.25069 0.00120 1.00000
Get direct link