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Pu2H5N2

Alexandria ALEX

Alex-ID: agm007135899 · Space group: Amm2 (#38)

Basic Information

Formula
Pu2H5N2
Alex-ID
agm007135899
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
188.88
ų
Cell a
8.2447
Å
Cell b
8.2447
Å
Cell c
3.2981
Å
α angle
78.46
°
β angle
78.46
°
γ angle
59.99
°

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
0.3526
eV/atom
Formation energy
-0.4076
eV/atom
Corrected total energy
-128.8710
eV
Raw total energy
-128.8710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
34.8512
Total magnetisation
0.3051
μB

Additional Information

Prototype ID

A2B2C5_389_spg38

Decomposition

PuHN PuH3 H3N

Computed at

2024-01-31 18:14:22

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: agm007135899).

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 agm007135899
data_agm007135899
_cell_length_a     8.24469
_cell_length_b     8.24469
_cell_length_c     3.29813
_cell_angle_alpha  78.45807
_cell_angle_beta   78.45807
_cell_angle_gamma  59.98878
_cell_volume       188.88050
_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 0.08915 0.41140 0.74956 1.00000
  Pu2 Pu 0.58860 0.91085 0.25044 1.00000
  Pu3 Pu 0.79853 0.20147 0.00000 1.00000
  Pu4 Pu 0.29770 0.70230 0.50000 1.00000
  H1 H 0.33857 0.22573 0.21771 1.00000
  H2 H 0.27852 0.16715 0.27712 1.00000
  H3 H 0.83285 0.72148 0.72288 1.00000
  H4 H 0.77427 0.66143 0.78229 1.00000
  H5 H 0.73930 0.48861 0.38594 1.00000
  H6 H 0.00890 0.76310 0.11388 1.00000
  H7 H 0.23690 0.99110 0.88612 1.00000
  H8 H 0.51139 0.26070 0.61406 1.00000
  H9 H 0.50749 0.49251 0.00000 1.00000
  H10 H 0.00751 0.99249 0.50000 1.00000
  N1 N 0.11199 0.62004 0.13396 1.00000
  N2 N 0.88216 0.38486 0.36643 1.00000
  N3 N 0.61514 0.11784 0.63357 1.00000
  N4 N 0.37996 0.88801 0.86604 1.00000
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