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Pu2H5N2

Alexandria ALEX

Alex-ID: agm007321812 · Space group: C2 (#5)

Basic Information

Formula
Pu2H5N2
Alex-ID
agm007321812
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
211.03
ų
Cell a
7.1790
Å
Cell b
7.1790
Å
Cell c
11.2325
Å
α angle
57.64
°
β angle
57.64
°
γ angle
25.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2H5N2
Pu
4.00 · 22.2%
H
10.00 · 55.6%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
-0.5552
eV/atom
Corrected total energy
-131.5294
eV
Raw total energy
-131.5294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
23.7960
Total magnetisation
0.0806
μB

Additional Information

Prototype ID

A2B2C5_1276_spg46

Decomposition

PuHN PuH3 H3N

Computed at

2024-02-09 11:16:48

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: agm007321812).

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 agm007321812
data_agm007321812
_cell_length_a     7.17899
_cell_length_b     7.17899
_cell_length_c     11.23246
_cell_angle_alpha  57.63737
_cell_angle_beta   57.63737
_cell_angle_gamma  25.86258
_cell_volume       211.03071
_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 0.38920 0.34625 0.53095 1.00000
  Pu2 Pu 0.65375 0.61080 0.46905 1.00000
  Pu3 Pu 0.93756 0.89786 0.18134 1.00000
  Pu4 Pu 0.10214 0.06244 0.81866 1.00000
  H1 H 0.24423 0.02724 0.08088 1.00000
  H2 H 0.97276 0.75577 0.91912 1.00000
  H3 H 0.03223 0.21519 0.12374 1.00000
  H4 H 0.78481 0.96777 0.87626 1.00000
  H5 H 0.84014 0.79710 0.42379 1.00000
  H6 H 0.20290 0.15986 0.57621 1.00000
  H7 H 0.48927 0.44120 0.28596 1.00000
  H8 H 0.55880 0.51073 0.71404 1.00000
  H9 H 0.25395 0.20865 0.21480 1.00000
  H10 H 0.79135 0.74605 0.78520 1.00000
  N1 N 0.02114 0.97886 0.50000 1.00000
  N2 N 0.51404 0.48596 0.00000 1.00000
  N3 N 0.75976 0.71955 0.71745 1.00000
  N4 N 0.28045 0.24024 0.28255 1.00000
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