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PuAsRuN

Alexandria ALEX

Alex-ID: agm005203076 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuAsRuN
Alex-ID
agm005203076
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
130.35
ų
Cell a
4.0198
Å
Cell b
4.0198
Å
Cell c
8.0669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAsRuN
Pu
2.00 · 25.0%
As
2.00 · 25.0%
Ru
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9553
eV/atom
Corrected total energy
-80.0617
eV
Raw total energy
-80.0617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6307
Total magnetisation
8.2063
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

PuAsRuN

Computed at

2022-07-10 15:23:39.568881

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: agm005203076).

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 agm005203076
data_agm005203076
_cell_length_a     4.01983
_cell_length_b     4.01983
_cell_length_c     8.06688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.35291
_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 0.50000 0.00000 0.63025 1.00000
  Pu2 Pu 0.00000 0.50000 0.36975 1.00000
  As1 As 0.00000 0.50000 0.83051 1.00000
  As2 As 0.50000 0.00000 0.16949 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
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