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HEAS Data Platform · Materials Science Database

KPuIn2F6

Alexandria ALEX

Alex-ID: agm004972079 · Space group: C2 (#5)

Basic Information

Formula
KPuIn2F6
Alex-ID
agm004972079
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
219.00
ų
Cell a
6.6617
Å
Cell b
6.8969
Å
Cell c
6.6048
Å
α angle
91.50
°
β angle
120.38
°
γ angle
117.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPuIn2F6
K
1.00 · 10.0%
Pu
1.00 · 10.0%
In
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-2.9066
eV/atom
Corrected total energy
-58.5631
eV
Raw total energy
-58.5631
eV

Electronic Structure

Indirect band gap
0.2625
eV
Direct band gap
0.2648
eV
DOS at Fermi level
4.1957
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

KPuF4 In InF2

Computed at

2022-07-23 06:58:46.105260

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: agm004972079).

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 agm004972079
data_agm004972079
_cell_length_a     6.66175
_cell_length_b     6.89692
_cell_length_c     6.60476
_cell_angle_alpha  91.49532
_cell_angle_beta   120.37749
_cell_angle_gamma  117.32075
_cell_volume       219.00104
_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 0.96457 0.49757 0.44527 1.00000
  Pu1 Pu 0.98310 0.99624 0.96634 1.00000
  In1 In 0.44934 0.77763 0.15632 1.00000
  In2 In 0.39520 0.22100 0.65789 1.00000
  F1 F 0.52721 0.81848 0.82626 1.00000
  F2 F 0.44733 0.13052 0.16275 1.00000
  F3 F 0.04404 0.86466 0.29874 1.00000
  F4 F 0.14067 0.29922 0.28122 1.00000
  F5 F 0.99223 0.69500 0.81779 1.00000
  F6 F 0.02189 0.17734 0.68995 1.00000
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