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Pu6Sn2CN

Alexandria ALEX

Alex-ID: agm062807693 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pu6Sn2CN
Alex-ID
agm062807693
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
229.99
ų
Cell a
6.8771
Å
Cell b
6.8771
Å
Cell c
6.8771
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6Sn2CN
Pu
6.00 · 60.0%
Sn
2.00 · 20.0%
C
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.5017
eV/atom
Corrected total energy
-116.1901
eV
Raw total energy
-116.1901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.6297
Total magnetisation
32.7328
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Pu3SnN Pu3SnC

Computed at

2024-08-25 16:00:03.583788

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: agm062807693).

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 agm062807693
data_agm062807693
_cell_length_a     6.87714
_cell_length_b     6.87714
_cell_length_c     6.87714
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       229.98944
_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 0.75068 0.75068 0.24932 1.00000
  Pu2 Pu 0.75068 0.24932 0.24932 1.00000
  Pu3 Pu 0.24932 0.75068 0.24932 1.00000
  Pu4 Pu 0.75068 0.24932 0.75068 1.00000
  Pu5 Pu 0.24932 0.24932 0.75068 1.00000
  Pu6 Pu 0.24932 0.75068 0.75068 1.00000
  Sn1 Sn 0.75000 0.75000 0.75000 1.00000
  Sn2 Sn 0.25000 0.25000 0.25000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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