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PuInF7

Alexandria ALEX

Alex-ID: agm024121444 · Space group: P2_1 (#4)

Basic Information

Formula
PuInF7
Alex-ID
agm024121444
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
294.08
ų
Cell a
6.0575
Å
Cell b
5.9870
Å
Cell c
8.3066
Å
α angle
90.00
°
β angle
102.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuInF7
Pu
2.00 · 11.1%
In
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-3.3450
eV/atom
Corrected total energy
-114.3009
eV
Raw total energy
-114.3009
eV

Electronic Structure

Indirect band gap
0.0027
eV
Direct band gap
0.0095
eV
DOS at Fermi level
14.7130
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

PuF5 Pu4F15 InF3

Computed at

2024-12-05 04:27:14

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: agm024121444).

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 agm024121444
data_agm024121444
_cell_length_a     6.05754
_cell_length_b     5.98704
_cell_length_c     8.30658
_cell_angle_alpha  90.00000
_cell_angle_beta   102.52695
_cell_angle_gamma  90.00000
_cell_volume       294.08096
_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 0.34433 0.24343 0.79947 1.00000
  Pu2 Pu 0.65567 0.74343 0.20053 1.00000
  In1 In 0.18023 0.24160 0.26375 1.00000
  In2 In 0.81977 0.74160 0.73625 1.00000
  F1 F 0.48620 0.51317 0.99374 1.00000
  F2 F 0.51380 0.01317 0.00626 1.00000
  F3 F 0.08692 0.51111 0.74352 1.00000
  F4 F 0.91308 0.01111 0.25648 1.00000
  F5 F 0.22376 0.24470 0.52106 1.00000
  F6 F 0.77624 0.74470 0.47894 1.00000
  F7 F 0.08643 0.97660 0.74897 1.00000
  F8 F 0.91357 0.47660 0.25103 1.00000
  F9 F 0.59390 0.46806 0.71154 1.00000
  F10 F 0.40610 0.96806 0.28846 1.00000
  F11 F 0.42705 0.49475 0.29265 1.00000
  F12 F 0.57295 0.99475 0.70735 1.00000
  F13 F 0.13466 0.24466 0.00911 1.00000
  F14 F 0.86534 0.74466 0.99089 1.00000
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