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PuTi4Si3N8

Alexandria ALEX

Alex-ID: agm044673368 · Space group: R-3m (#166)

Basic Information

Formula
PuTi4Si3N8
Alex-ID
agm044673368
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.08
ų
Cell a
6.1891
Å
Cell b
6.1891
Å
Cell c
6.1891
Å
α angle
56.76
°
β angle
56.76
°
γ angle
56.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTi4Si3N8
Pu
1.00 · 6.3%
Ti
4.00 · 25.0%
Si
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5892
eV/atom
Formation energy
-0.9862
eV/atom
Corrected total energy
-141.5800
eV
Raw total energy
-141.5800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5554
Total magnetisation
3.8776
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TiN PuSi2 PuN Si3N4

Computed at

2024-08-08 02:59:33.359252

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: agm044673368).

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 agm044673368
data_agm044673368
_cell_length_a     6.18913
_cell_length_b     6.18913
_cell_length_c     6.18913
_cell_angle_alpha  56.75608
_cell_angle_beta   56.75608
_cell_angle_gamma  56.75608
_cell_volume       155.08463
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  N1 N 0.74118 0.74118 0.29007 1.00000
  N2 N 0.29007 0.74118 0.74118 1.00000
  N3 N 0.73164 0.73164 0.73164 1.00000
  N4 N 0.74118 0.29007 0.74118 1.00000
  N5 N 0.25882 0.70993 0.25882 1.00000
  N6 N 0.26836 0.26836 0.26836 1.00000
  N7 N 0.70993 0.25882 0.25882 1.00000
  N8 N 0.25882 0.25882 0.70993 1.00000
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