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PuNCl

Alexandria ALEX

Alex-ID: agm002223950 · Space group: R-3m (#166)

Basic Information

Formula
PuNCl
Alex-ID
agm002223950
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.05
ų
Cell a
3.8104
Å
Cell b
3.8104
Å
Cell c
10.1860
Å
α angle
79.22
°
β angle
79.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNCl
N
2.00 · 33.3%
Cl
2.00 · 33.3%
Pu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9115
eV/atom
Corrected total energy
-58.5454
eV
Raw total energy
-58.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
8.9326
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

PuNCl

Computed at

2018-06-11 06:46:10

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: agm002223950).

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 agm002223950
data_agm002223950
_cell_length_a     3.81039
_cell_length_b     3.81039
_cell_length_c     10.18596
_cell_angle_alpha  79.21982
_cell_angle_beta   79.21982
_cell_angle_gamma  60.00000
_cell_volume       125.05451
_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
  N1 N 0.19438 0.19438 0.41686 1.00000
  N2 N 0.80562 0.80562 0.58314 1.00000
  Cl1 Cl 0.39256 0.39256 0.82233 1.00000
  Cl2 Cl 0.60744 0.60744 0.17767 1.00000
  Pu1 Pu 0.11972 0.11972 0.64085 1.00000
  Pu2 Pu 0.88028 0.88028 0.35915 1.00000
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