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K2Pu2I7

Alexandria ALEX

Alex-ID: agm005570054 · Space group: Cmmm (#65)

Basic Information

Formula
K2Pu2I7
Alex-ID
agm005570054
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
507.24
ų
Cell a
8.3328
Å
Cell b
7.8470
Å
Cell c
7.8470
Å
α angle
98.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pu2I7
K
2.00 · 18.2%
Pu
2.00 · 18.2%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-1.1852
eV/atom
Corrected total energy
-54.7568
eV
Raw total energy
-54.7568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
26.4289
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

K(PuI3)2 KI

Computed at

2023-06-04 15:33:48.374992

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: agm005570054).

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 agm005570054
data_agm005570054
_cell_length_a     8.33284
_cell_length_b     7.84702
_cell_length_c     7.84701
_cell_angle_alpha  98.66745
_cell_angle_beta   89.99973
_cell_angle_gamma  90.00026
_cell_volume       507.24025
_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
  K1 K 0.50000 0.75661 0.75661 1.00000
  K2 K 0.50000 0.24339 0.24339 1.00000
  Pu1 Pu 0.99999 0.72147 0.27853 1.00000
  Pu2 Pu 0.00002 0.27853 0.72147 1.00000
  I1 I 0.75738 0.00002 0.50001 1.00000
  I2 I 0.24262 0.50001 0.00002 1.00000
  I3 I 0.24262 0.99998 0.49999 1.00000
  I4 I 0.75738 0.49999 0.99998 1.00000
  I5 I 0.00000 0.00000 0.00000 1.00000
  I6 I 0.22704 0.49999 0.50001 1.00000
  I7 I 0.77296 0.50001 0.49999 1.00000
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