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Ca4Pu3N8

Alexandria ALEX

Alex-ID: agm005706444 · Space group: R-3m (#166)

Basic Information

Formula
Ca4Pu3N8
Alex-ID
agm005706444
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.10
ų
Cell a
6.8352
Å
Cell b
6.8352
Å
Cell c
7.1471
Å
α angle
61.43
°
β angle
61.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Pu3N8
Ca
4.00 · 26.7%
Pu
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-1.1344
eV/atom
Corrected total energy
-131.6403
eV
Raw total energy
-131.6403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8502
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ca2PuN3 CaN6 Pu2N3

Computed at

2023-06-29 18:26:59.874054

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: agm005706444).

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 agm005706444
data_agm005706444
_cell_length_a     6.83516
_cell_length_b     6.83516
_cell_length_c     7.14710
_cell_angle_alpha  61.43347
_cell_angle_beta   61.43347
_cell_angle_gamma  60.00001
_cell_volume       241.09591
_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
  Ca2 Ca 0.34849 0.34849 0.95452 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.65151 0.65151 0.04548 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  N1 N 0.22248 0.22248 0.33257 1.00000
  N2 N 0.20733 0.74612 0.30044 1.00000
  N3 N 0.74612 0.74612 0.30044 1.00000
  N4 N 0.74612 0.20733 0.30044 1.00000
  N5 N 0.77752 0.77752 0.66743 1.00000
  N6 N 0.79267 0.25388 0.69956 1.00000
  N7 N 0.25388 0.25388 0.69956 1.00000
  N8 N 0.25388 0.79267 0.69956 1.00000
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