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Pu2H7F

Alexandria ALEX

Alex-ID: agm006196702 · Space group: Cm (#8)

Basic Information

Formula
Pu2H7F
Alex-ID
agm006196702
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
93.29
ų
Cell a
3.6835
Å
Cell b
4.2197
Å
Cell c
7.6266
Å
α angle
103.71
°
β angle
61.15
°
γ angle
115.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2H7F
H
7.00 · 70.0%
F
1.00 · 10.0%
Pu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.6664
eV/atom
Corrected total energy
-59.4268
eV
Raw total energy
-59.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.7304
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C7_996_spg8

Decomposition

H9F PuH3 PuF3

Computed at

2023-11-17 12:04:43

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: agm006196702).

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 agm006196702
data_agm006196702
_cell_length_a     3.68348
_cell_length_b     4.21971
_cell_length_c     7.62664
_cell_angle_alpha  103.71155
_cell_angle_beta   61.15387
_cell_angle_gamma  115.98389
_cell_volume       93.28827
_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
  H1 H 0.21980 0.86443 0.07972 1.00000
  H2 H 0.56844 0.49693 0.54587 1.00000
  H3 H 0.43215 0.46647 0.66675 1.00000
  H4 H 0.01150 0.11137 0.41189 1.00000
  H5 H 0.22801 0.89928 0.58849 1.00000
  H6 H 0.79021 0.47713 0.31557 1.00000
  H7 H 0.82186 0.63572 0.86439 1.00000
  F1 F 0.00858 0.22470 0.97196 1.00000
  Pu1 Pu 0.61721 0.04013 0.77019 1.00000
  Pu2 Pu 0.53464 0.84122 0.25335 1.00000
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