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Pu2Zn4N5

Alexandria ALEX

Alex-ID: agm005684295 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Zn4N5
Alex-ID
agm005684295
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.06
ų
Cell a
3.4528
Å
Cell b
3.4528
Å
Cell c
14.3818
Å
α angle
83.11
°
β angle
83.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zn4N5
Pu
2.00 · 18.2%
Zn
4.00 · 36.4%
N
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.5615
eV/atom
Corrected total energy
-79.7161
eV
Raw total energy
-79.7161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
10.2578
Total magnetisation
9.2596
μB

Additional Information

Prototype ID

A2B4C5_3_spg166

Decomposition

Zn3N2 Pu2N3 Zn

Computed at

2023-06-22 07:49:20.210013

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: agm005684295).

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 agm005684295
data_agm005684295
_cell_length_a     3.45284
_cell_length_b     3.45284
_cell_length_c     14.38183
_cell_angle_alpha  83.10545
_cell_angle_beta   83.10545
_cell_angle_gamma  60.00004
_cell_volume       147.05675
_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 0.86742 0.86742 0.39774 1.00000
  Pu2 Pu 0.13258 0.13258 0.60226 1.00000
  Zn1 Zn 0.30943 0.30943 0.07171 1.00000
  Zn2 Zn 0.40982 0.40982 0.77054 1.00000
  Zn3 Zn 0.59018 0.59018 0.22946 1.00000
  Zn4 Zn 0.69057 0.69057 0.92829 1.00000
  N1 N 0.22964 0.22964 0.31108 1.00000
  N2 N 0.36472 0.36472 0.90584 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  N4 N 0.63528 0.63528 0.09416 1.00000
  N5 N 0.77036 0.77036 0.68892 1.00000
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