Navigation

HEAS Data Platform · Materials Science Database

PuNp5As6

Alexandria ALEX

Alex-ID: agm006127232 · Space group: C2/m (#12)

Basic Information

Formula
PuNp5As6
Alex-ID
agm006127232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.31
ų
Cell a
7.0822
Å
Cell b
7.0822
Å
Cell c
7.1756
Å
α angle
99.47
°
β angle
99.47
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp5As6
Np
5.00 · 41.7%
As
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.6979
eV/atom
Corrected total energy
-115.3076
eV
Raw total energy
-115.3076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
57.7394
Total magnetisation
1.4602
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

PuNp3As4 NpAs

Computed at

2023-08-18 10:27:58.770609

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: agm006127232).

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 agm006127232
data_agm006127232
_cell_length_a     7.08225
_cell_length_b     7.08225
_cell_length_c     7.17558
_cell_angle_alpha  99.46729
_cell_angle_beta   99.46729
_cell_angle_gamma  120.01001
_cell_volume       294.31108
_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
  Np1 Np 0.83423 0.16577 0.50000 1.00000
  Np2 Np 0.66694 0.33306 0.00000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Np4 Np 0.33306 0.66694 1.00000 1.00000
  Np5 Np 0.16577 0.83423 0.50000 1.00000
  As1 As 0.41876 0.08373 0.25088 1.00000
  As2 As 0.91627 0.58124 0.74912 1.00000
  As3 As 0.25183 0.25183 0.74990 1.00000
  As4 As 0.74817 0.74817 0.25010 1.00000
  As5 As 0.08373 0.41876 0.25088 1.00000
  As6 As 0.58124 0.91627 0.74912 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Get direct link