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CaPu5N6

Alexandria ALEX

Alex-ID: agm006129458 · Space group: C2/m (#12)

Basic Information

Formula
CaPu5N6
Alex-ID
agm006129458
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.64
ų
Cell a
6.0342
Å
Cell b
6.0342
Å
Cell c
6.0449
Å
α angle
99.68
°
β angle
99.68
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu5N6
Ca
1.00 · 8.3%
N
6.00 · 50.0%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-1.3673
eV/atom
Corrected total energy
-137.7837
eV
Raw total energy
-137.7836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
26.4421
Total magnetisation
14.0004
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

CaPu2N3 PuN

Computed at

2023-09-02 19:25:33.905724

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: agm006129458).

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 agm006129458
data_agm006129458
_cell_length_a     6.03422
_cell_length_b     6.03422
_cell_length_c     6.04488
_cell_angle_alpha  99.68387
_cell_angle_beta   99.68387
_cell_angle_gamma  119.93803
_cell_volume       179.63912
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  N1 N 0.43622 0.08194 0.25673 1.00000
  N2 N 0.91806 0.56378 0.74327 1.00000
  N3 N 0.26297 0.26297 0.74885 1.00000
  N4 N 0.73703 0.73703 0.25115 1.00000
  N5 N 0.08194 0.43622 0.25673 1.00000
  N6 N 0.56378 0.91806 0.74327 1.00000
  Pu1 Pu 0.83566 0.16434 0.50000 1.00000
  Pu2 Pu 0.66701 0.33299 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.33299 0.66701 1.00000 1.00000
  Pu5 Pu 0.16434 0.83566 0.50000 1.00000
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