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LiPuF4

Alexandria ALEX

Alex-ID: agm016376358 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiPuF4
Alex-ID
agm016376358
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
182.46
ų
Cell a
6.1948
Å
Cell b
6.1948
Å
Cell c
6.1948
Å
α angle
107.71
°
β angle
107.71
°
γ angle
113.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPuF4
Li
2.00 · 16.7%
Pu
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7032
eV/atom
Corrected total energy
-88.2949
eV
Raw total energy
-88.2949
eV

Electronic Structure

Indirect band gap
0.1913
eV
Direct band gap
0.2099
eV
DOS at Fermi level
14.8989
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC4_71_spg43

Decomposition

LiPuF4

Computed at

2024-12-22 04:55:10

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: agm016376358).

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 agm016376358
data_agm016376358
_cell_length_a     6.19477
_cell_length_b     6.19477
_cell_length_c     6.19477
_cell_angle_alpha  107.71187
_cell_angle_beta   107.71187
_cell_angle_gamma  113.05031
_cell_volume       182.46183
_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
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.25000 0.75000 0.50000 1.00000
  F1 F 0.37070 0.05304 0.31766 1.00000
  F2 F 0.73539 0.05304 0.68234 1.00000
  F3 F 0.30304 0.48539 0.18234 1.00000
  F4 F 0.87930 0.69696 0.18234 1.00000
  F5 F 0.30304 0.12070 0.81766 1.00000
  F6 F 0.94696 0.26461 0.31766 1.00000
  F7 F 0.51461 0.69696 0.81766 1.00000
  F8 F 0.94696 0.62930 0.68234 1.00000
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