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PuHF4

Alexandria ALEX

Alex-ID: agm005778659 · Space group: P2_1/m (#11)

Basic Information

Formula
PuHF4
Alex-ID
agm005778659
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
171.04
ų
Cell a
3.8637
Å
Cell b
6.9944
Å
Cell c
6.5166
Å
α angle
90.00
°
β angle
103.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHF4
Pu
2.00 · 16.7%
H
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-3.2502
eV/atom
Corrected total energy
-85.5097
eV
Raw total energy
-85.5097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
16.4098
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC4_2442_spg11

Decomposition

Pu2F7 H9F HF

Computed at

2023-07-10 02:30:46.870151

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: agm005778659).

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 agm005778659
data_agm005778659
_cell_length_a     3.86372
_cell_length_b     6.99443
_cell_length_c     6.51661
_cell_angle_alpha  90.00002
_cell_angle_beta   103.77348
_cell_angle_gamma  90.00000
_cell_volume       171.04398
_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 0.22762 0.75000 0.44452 1.00000
  Pu2 Pu 0.77238 0.25000 0.55548 1.00000
  H1 H 0.95721 0.75000 0.90570 1.00000
  H2 H 0.04279 0.25000 0.09430 1.00000
  F1 F 0.07949 0.75000 0.08226 1.00000
  F2 F 0.92051 0.25000 0.91774 1.00000
  F3 F 0.84552 0.75000 0.72511 1.00000
  F4 F 0.15448 0.25000 0.27489 1.00000
  F5 F 0.30327 0.05335 0.63211 1.00000
  F6 F 0.69673 0.55335 0.36789 1.00000
  F7 F 0.30327 0.44665 0.63211 1.00000
  F8 F 0.69673 0.94665 0.36789 1.00000
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