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Pu3ScN4

Alexandria ALEX

Alex-ID: agm006088067 · Space group: P2/c (#13)

Basic Information

Formula
Pu3ScN4
Alex-ID
agm006088067
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
224.36
ų
Cell a
5.9171
Å
Cell b
5.9076
Å
Cell c
6.7975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3ScN4
Sc
2.00 · 12.5%
N
8.00 · 50.0%
Pu
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-1.5145
eV/atom
Corrected total energy
-186.5058
eV
Raw total energy
-186.5058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
39.5516
Total magnetisation
-9.1395
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

ScN PuN

Computed at

2023-10-02 08:56:21.184745

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: agm006088067).

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 agm006088067
data_agm006088067
_cell_length_a     5.91712
_cell_length_b     5.90756
_cell_length_c     6.79746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.22507
_cell_volume       224.35911
_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
  Sc1 Sc 0.75000 0.00000 0.87747 1.00000
  Sc2 Sc 0.25000 0.00000 0.12253 1.00000
  N1 N 0.99085 0.23894 0.62311 1.00000
  N2 N 0.49890 0.24169 0.88461 1.00000
  N3 N 0.49085 0.23894 0.37689 1.00000
  N4 N 0.99890 0.24169 0.11539 1.00000
  N5 N 0.00110 0.75831 0.88461 1.00000
  N6 N 0.50915 0.76106 0.62311 1.00000
  N7 N 0.50110 0.75831 0.11539 1.00000
  N8 N 0.00915 0.76106 0.37689 1.00000
  Pu1 Pu 0.75000 0.00000 0.37060 1.00000
  Pu2 Pu 0.25000 0.00000 0.62940 1.00000
  Pu3 Pu 0.75000 0.50000 0.62781 1.00000
  Pu4 Pu 0.75000 0.50000 0.12286 1.00000
  Pu5 Pu 0.25000 0.50000 0.37219 1.00000
  Pu6 Pu 0.25000 0.50000 0.87714 1.00000
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