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Pu3HN3

Alexandria ALEX

Alex-ID: agm005906962 · Space group: R-3 (#148)

Basic Information

Formula
Pu3HN3
Alex-ID
agm005906962
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
207.88
ų
Cell a
6.5304
Å
Cell b
6.5304
Å
Cell c
6.5304
Å
α angle
62.49
°
β angle
62.49
°
γ angle
62.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3HN3
Pu
6.00 · 42.9%
H
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.2413
eV/atom
Corrected total energy
-157.5645
eV
Raw total energy
-157.5645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2141
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

PuHN PuN

Computed at

2023-07-10 03:12:50.453691

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: agm005906962).

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 agm005906962
data_agm005906962
_cell_length_a     6.53044
_cell_length_b     6.53044
_cell_length_c     6.53044
_cell_angle_alpha  62.49461
_cell_angle_beta   62.49461
_cell_angle_gamma  62.49461
_cell_volume       207.87823
_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 0.56786 0.26162 0.92242 1.00000
  Pu2 Pu 0.26162 0.92242 0.56786 1.00000
  Pu3 Pu 0.92242 0.56786 0.26162 1.00000
  Pu4 Pu 0.07758 0.43214 0.73838 1.00000
  Pu5 Pu 0.73838 0.07758 0.43214 1.00000
  Pu6 Pu 0.43214 0.73838 0.07758 1.00000
  H1 H 0.33162 0.33162 0.33162 1.00000
  H2 H 0.66838 0.66838 0.66838 1.00000
  N1 N 0.78505 0.42213 0.11185 1.00000
  N2 N 0.11185 0.78505 0.42213 1.00000
  N3 N 0.42213 0.11185 0.78505 1.00000
  N4 N 0.57787 0.88815 0.21495 1.00000
  N5 N 0.88815 0.21495 0.57787 1.00000
  N6 N 0.21495 0.57787 0.88815 1.00000
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