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Pu2HN2

Alexandria ALEX

Alex-ID: agm005962849 · Space group: Ibam (#72)

Basic Information

Formula
Pu2HN2
Alex-ID
agm005962849
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
125.60
ų
Cell a
4.8648
Å
Cell b
5.0893
Å
Cell c
6.1747
Å
α angle
114.34
°
β angle
113.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2HN2
Pu
4.00 · 40.0%
H
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-1.1633
eV/atom
Corrected total energy
-107.2499
eV
Raw total energy
-107.2499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.9966
Total magnetisation
17.9950
μB

Additional Information

Prototype ID

AB2C2_2147_spg72

Decomposition

PuHN PuN

Computed at

2023-07-10 03:27:27.451082

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: agm005962849).

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 agm005962849
data_agm005962849
_cell_length_a     4.86479
_cell_length_b     5.08930
_cell_length_c     6.17473
_cell_angle_alpha  114.33727
_cell_angle_beta   113.19908
_cell_angle_gamma  89.99999
_cell_volume       125.59963
_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 0.37390 0.62183 0.74780 1.00000
  Pu2 Pu 0.62610 0.37817 0.25220 1.00000
  Pu3 Pu 0.12610 0.87403 0.25220 1.00000
  Pu4 Pu 0.87390 0.12597 0.74780 1.00000
  H1 H 0.75000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.50000 0.00000 1.00000
  N1 N 0.85259 0.65124 0.70518 1.00000
  N2 N 0.14741 0.34876 0.29482 1.00000
  N3 N 0.64741 0.94606 0.29482 1.00000
  N4 N 0.35259 0.05394 0.70518 1.00000
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