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Pu2CN6

Alexandria ALEX

Alex-ID: agm005750101 · Space group: C2/m (#12)

Basic Information

Formula
Pu2CN6
Alex-ID
agm005750101
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.22
ų
Cell a
3.6190
Å
Cell b
8.3011
Å
Cell c
8.2617
Å
α angle
69.51
°
β angle
102.45
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CN6
Pu
2.00 · 22.2%
C
1.00 · 11.1%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.7125
eV/atom
Corrected total energy
-92.0149
eV
Raw total energy
-92.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
12.8151
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C6_1946_spg12

Decomposition

Pu2CN4 N2

Computed at

2023-07-06 19:27:41.481244

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: agm005750101).

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 agm005750101
data_agm005750101
_cell_length_a     3.61896
_cell_length_b     8.30105
_cell_length_c     8.26173
_cell_angle_alpha  69.50978
_cell_angle_beta   102.45352
_cell_angle_gamma  102.63639
_cell_volume       224.21686
_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 0.35921 0.62656 0.59281 1.00000
  Pu2 Pu 0.64079 0.37344 0.40719 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  N1 N 0.52430 0.47364 0.07394 1.00000
  N2 N 0.47570 0.52636 0.92606 1.00000
  N3 N 0.06018 0.16036 0.46062 1.00000
  N4 N 0.20127 0.52803 0.37262 1.00000
  N5 N 0.93982 0.83964 0.53938 1.00000
  N6 N 0.79873 0.47197 0.62738 1.00000
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