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Pu3Nb2As2N5

Alexandria ALEX

Alex-ID: agm016397909 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu3Nb2As2N5
Alex-ID
agm016397909
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.34
ų
Cell a
12.5706
Å
Cell b
12.5706
Å
Cell c
12.5706
Å
α angle
161.72
°
β angle
161.72
°
γ angle
25.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Nb2As2N5
Pu
3.00 · 25.0%
Nb
2.00 · 16.7%
As
2.00 · 16.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
-1.0383
eV/atom
Corrected total energy
-124.6566
eV
Raw total energy
-124.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
22.9500
Total magnetisation
-16.4381
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

PuNb2N3 PuAsN

Computed at

2024-06-28 16:25:51.976582

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: agm016397909).

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 agm016397909
data_agm016397909
_cell_length_a     12.57063
_cell_length_b     12.57063
_cell_length_c     12.57063
_cell_angle_alpha  161.72136
_cell_angle_beta   161.72136
_cell_angle_gamma  25.96196
_cell_volume       195.33683
_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 0.15316 0.15316 0.00000 1.00000
  Pu2 Pu 0.84684 0.84684 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.41872 0.41872 0.00000 1.00000
  Nb2 Nb 0.58128 0.58128 0.00000 1.00000
  As1 As 0.72904 0.72904 0.00000 1.00000
  As2 As 0.27096 0.27096 0.00000 1.00000
  N1 N 0.60203 0.10203 0.50000 1.00000
  N2 N 0.39797 0.89797 0.50000 1.00000
  N3 N 0.10203 0.60203 0.50000 1.00000
  N4 N 0.89797 0.39797 0.50000 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
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