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Pu2InF6

Alexandria ALEX

Alex-ID: agm097519477 · Space group: P1 (#1)

Basic Information

Formula
Pu2InF6
Alex-ID
agm097519477
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.87
ų
Cell a
4.6012
Å
Cell b
4.6810
Å
Cell c
9.3436
Å
α angle
86.54
°
β angle
89.66
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2InF6
Pu
2.00 · 22.2%
In
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2148
eV/atom
Formation energy
-3.3034
eV/atom
Corrected total energy
-69.6875
eV
Raw total energy
-69.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
19.0731
Total magnetisation
10.9238
μB

Additional Information

Prototype ID

AB2C6_129_spg123

Decomposition

In PuF3

Computed at

2025-04-08 12:45:46

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: agm097519477).

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 agm097519477
data_agm097519477
_cell_length_a     4.60121
_cell_length_b     4.68104
_cell_length_c     9.34359
_cell_angle_alpha  86.53738
_cell_angle_beta   89.66280
_cell_angle_gamma  90.29404
_cell_volume       200.87252
_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 0.11150 0.97280 0.94955 1.00000
  Pu2 Pu 0.10588 0.00700 0.44065 1.00000
  In1 In 0.60790 0.49601 0.66451 1.00000
  F1 F 0.61146 0.94574 0.95161 1.00000
  F2 F 0.11242 0.51020 0.49109 1.00000
  F3 F 0.11082 0.47380 0.93044 1.00000
  F4 F 0.10989 0.96048 0.19761 1.00000
  F5 F 0.12224 0.98901 0.69540 1.00000
  F6 F 0.60789 0.14498 0.42916 1.00000
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