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Pu3SN3

Alexandria ALEX

Alex-ID: agm003548877 · Space group: R-3 (#148)

Basic Information

Formula
Pu3SN3
Alex-ID
agm003548877
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
247.30
ų
Cell a
6.6117
Å
Cell b
6.6117
Å
Cell c
7.5658
Å
α angle
64.09
°
β angle
64.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3SN3
Pu
6.00 · 42.9%
S
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.6469
eV/atom
Corrected total energy
-165.0182
eV
Raw total energy
-163.6913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
29.8765
Total magnetisation
26.0000
μB

Additional Information

Prototype ID

AB3C3_406_spg148

Decomposition

Pu2SN2 PuN

Computed at

2022-04-03 05:16:46.801511

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: agm003548877).

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 agm003548877
data_agm003548877
_cell_length_a     6.61169
_cell_length_b     6.61169
_cell_length_c     7.56579
_cell_angle_alpha  64.09081
_cell_angle_beta   64.09081
_cell_angle_gamma  60.00000
_cell_volume       247.29508
_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 0.24821 0.55595 0.28965 1.00000
  Pu2 Pu 0.90618 0.24821 0.28965 1.00000
  Pu3 Pu 0.55595 0.90618 0.28965 1.00000
  Pu4 Pu 0.44405 0.09382 0.71035 1.00000
  Pu5 Pu 0.09382 0.75179 0.71035 1.00000
  Pu6 Pu 0.75179 0.44405 0.71035 1.00000
  S1 S 0.33335 0.33335 0.99994 1.00000
  S2 S 0.66665 0.66665 0.00006 1.00000
  N1 N 0.44084 0.79859 0.63195 1.00000
  N2 N 0.79859 0.12862 0.63195 1.00000
  N3 N 0.12862 0.44084 0.63195 1.00000
  N4 N 0.87138 0.55916 0.36805 1.00000
  N5 N 0.20141 0.87138 0.36805 1.00000
  N6 N 0.55916 0.20141 0.36805 1.00000
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