Navigation

HEAS Data Platform · Materials Science Database

Pu6Pt3N

Alexandria ALEX

Alex-ID: agm003579643 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pu6Pt3N
Alex-ID
agm003579643
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
383.70
ų
Cell a
5.3352
Å
Cell b
9.7715
Å
Cell c
8.4740
Å
α angle
90.00
°
β angle
119.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6Pt3N
Pu
12.00 · 60.0%
Pt
6.00 · 30.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.3281
eV/atom
Formation energy
-0.4297
eV/atom
Corrected total energy
-233.0100
eV
Raw total energy
-233.0100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
58.6760
Total magnetisation
18.2397
μB

Additional Information

Prototype ID

AB3C6_688_spg14

Decomposition

Pu4Pt3 Pu PuN

Computed at

2022-03-30 23:37:21.932614

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: agm003579643).

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 agm003579643
data_agm003579643
_cell_length_a     5.33525
_cell_length_b     9.77148
_cell_length_c     8.47397
_cell_angle_alpha  90.00000
_cell_angle_beta   119.71040
_cell_angle_gamma  90.00000
_cell_volume       383.70063
_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 0.90349 0.17376 0.15915 1.00000
  Pu2 Pu 0.55571 0.14714 0.52331 1.00000
  Pu3 Pu 0.58198 0.33165 0.33584 1.00000
  Pu4 Pu 0.41802 0.66835 0.66416 1.00000
  Pu5 Pu 0.44429 0.85286 0.47669 1.00000
  Pu6 Pu 0.09651 0.82624 0.84085 1.00000
  Pu7 Pu 0.40349 0.32624 0.65915 1.00000
  Pu8 Pu 0.05571 0.35286 0.02331 1.00000
  Pu9 Pu 0.08198 0.16835 0.83584 1.00000
  Pu10 Pu 0.91802 0.83165 0.16416 1.00000
  Pu11 Pu 0.94429 0.64714 0.97669 1.00000
  Pu12 Pu 0.59651 0.67376 0.34085 1.00000
  Pt1 Pt 0.52154 0.99734 0.81235 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.47846 0.00266 0.18765 1.00000
  Pt4 Pt 0.02154 0.50266 0.31235 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.97846 0.49734 0.68765 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
Get direct link