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Pr2Pu(AsN)2

Alexandria ALEX

Alex-ID: agm017167561 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Pu(AsN)2
Alex-ID
agm017167561
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.17
ų
Cell a
6.2498
Å
Cell b
6.2498
Å
Cell c
6.7951
Å
α angle
64.05
°
β angle
115.95
°
γ angle
141.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Pu(AsN)2
Pr
2.00 · 28.6%
Pu
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-1.3377
eV/atom
Corrected total energy
-58.4679
eV
Raw total energy
-58.4679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
6.0182
Total magnetisation
2.9973
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Pu2N3 Pr2PuN4 PrAs AsN

Computed at

2025-04-18 19:24:04

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: agm017167561).

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 agm017167561
data_agm017167561
_cell_length_a     6.24982
_cell_length_b     6.24982
_cell_length_c     6.79514
_cell_angle_alpha  64.04945
_cell_angle_beta   115.95055
_cell_angle_gamma  141.57522
_cell_volume       146.17422
_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
  Pr1 Pr 0.80414 0.19586 0.27169 1.00000
  Pr2 Pr 0.19586 0.80414 0.72831 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.45537 0.54463 0.66575 1.00000
  As2 As 0.54463 0.45537 0.33425 1.00000
  N1 N 0.81890 0.18110 0.91572 1.00000
  N2 N 0.18110 0.81890 0.08428 1.00000
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