Pu3CN2

Alexandria ALEX

Alex-ID: agm005758885 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Pu3CN2

Alex-ID

agm005758885

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

362.59

Å³

Cell a

4.9611

Cell b

6.9988

Cell c

10.4428

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu3CN2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

Energy & Stability

Energy above hull

0.0955

eV/atom

Formation energy

-0.8736

eV/atom

Corrected total energy

-293.4649

Raw total energy

-293.4649

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0006

DOS at Fermi level

68.0103

Total magnetisation

18.3607

μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

Pu3C2 C PuN

Computed at

2023-08-07 10:12:41.678168

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: agm005758885).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005758885
data_agm005758885
_cell_length_a     4.96113
_cell_length_b     6.99879
_cell_length_c     10.44281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99962
_cell_volume       362.59456
_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 0.25011 0.62769 0.58534 1.00000
  Pu2 Pu 0.25011 0.12769 0.91466 1.00000
  Pu3 Pu 0.25007 0.62113 0.91451 1.00000
  Pu4 Pu 0.25007 0.12113 0.58549 1.00000
  Pu5 Pu 0.24981 0.62464 0.25161 1.00000
  Pu6 Pu 0.24981 0.12464 0.24839 1.00000
  Pu7 Pu 0.75019 0.87536 0.75161 1.00000
  Pu8 Pu 0.75019 0.37536 0.74839 1.00000
  Pu9 Pu 0.74993 0.87887 0.41451 1.00000
  Pu10 Pu 0.74993 0.37887 0.08549 1.00000
  Pu11 Pu 0.74989 0.87231 0.08534 1.00000
  Pu12 Pu 0.74989 0.37231 0.41466 1.00000
  C1 C 0.24983 0.87095 0.08697 1.00000
  C2 C 0.24983 0.37095 0.41303 1.00000
  C3 C 0.75017 0.62905 0.58697 1.00000
  C4 C 0.75017 0.12905 0.91303 1.00000
  N1 N 0.25028 0.87460 0.75003 1.00000
  N2 N 0.25028 0.37460 0.74997 1.00000
  N3 N 0.24990 0.87589 0.42026 1.00000
  N4 N 0.24990 0.37589 0.07974 1.00000
  N5 N 0.75010 0.62411 0.92026 1.00000
  N6 N 0.75010 0.12411 0.57974 1.00000
  N7 N 0.74972 0.62540 0.25003 1.00000
  N8 N 0.74972 0.12540 0.24997 1.00000

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