Navigation

HEAS Data Platform · Materials Science Database

Pu6AsN5

Alexandria ALEX

Alex-ID: agm003677550 · Space group: C2/m (#12)

Basic Information

Formula
Pu6AsN5
Alex-ID
agm003677550
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.08
ų
Cell a
6.2472
Å
Cell b
6.2516
Å
Cell c
6.2592
Å
α angle
60.04
°
β angle
80.19
°
γ angle
70.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6AsN5
Pu
6.00 · 50.0%
As
1.00 · 8.3%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-1.2508
eV/atom
Corrected total energy
-145.4127
eV
Raw total energy
-145.4127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
38.8687
Total magnetisation
29.6472
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

PuAs PuN

Computed at

2022-04-10 02:06:21.368946

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: agm003677550).

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 agm003677550
data_agm003677550
_cell_length_a     6.24716
_cell_length_b     6.25157
_cell_length_c     6.25919
_cell_angle_alpha  60.04030
_cell_angle_beta   80.18919
_cell_angle_gamma  70.04960
_cell_volume       199.07612
_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 0.74389 0.09196 0.36707 1.00000
  Pu2 Pu 0.25611 0.54097 0.36707 1.00000
  Pu3 Pu 0.27832 0.26610 0.00000 1.00000
  Pu4 Pu 0.72168 0.73390 1.00000 1.00000
  Pu5 Pu 0.74389 0.45903 0.63293 1.00000
  Pu6 Pu 0.25611 0.90804 0.63293 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.15804 0.68393 1.00000
  N2 N 1.00000 0.32865 0.34270 1.00000
  N3 N 0.50000 0.50000 0.00000 1.00000
  N4 N 0.00000 0.67135 0.65730 1.00000
  N5 N 0.50000 0.84196 0.31607 1.00000
Get direct link