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PuHgF5

Alexandria ALEX

Alex-ID: agm005807192 · Space group: C2/m (#12)

Basic Information

Formula
PuHgF5
Alex-ID
agm005807192
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.60
ų
Cell a
10.1759
Å
Cell b
10.2358
Å
Cell c
14.4044
Å
α angle
28.93
°
β angle
145.06
°
γ angle
157.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHgF5
Pu
2.00 · 14.3%
Hg
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-3.0226
eV/atom
Corrected total energy
-85.9070
eV
Raw total energy
-85.9070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
13.8789
Total magnetisation
8.4824
μB

Additional Information

Prototype ID

ABC5_1026_spg12

Decomposition

PuHgF6 HgF Pu4F15

Computed at

2023-07-18 04:58:35.629817

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: agm005807192).

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 agm005807192
data_agm005807192
_cell_length_a     10.17585
_cell_length_b     10.23579
_cell_length_c     14.40445
_cell_angle_alpha  28.93410
_cell_angle_beta   145.06023
_cell_angle_gamma  157.01982
_cell_volume       282.60493
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.24979 0.39178 0.36122 1.00000
  Hg2 Hg 0.75021 0.60824 0.63876 1.00000
  F1 F 0.98884 0.68292 0.32693 1.00000
  F2 F 0.61365 0.84407 0.55316 1.00000
  F3 F 0.51264 0.64187 0.84716 1.00000
  F4 F 0.75137 0.03503 0.21919 1.00000
  F5 F 0.88718 0.24753 0.85540 1.00000
  F6 F 0.11282 0.75247 0.14460 1.00000
  F7 F 0.24863 0.96495 0.78083 1.00000
  F8 F 0.48736 0.35813 0.15284 1.00000
  F9 F 0.38635 0.15593 0.44684 1.00000
  F10 F 0.01116 0.31708 0.67307 1.00000
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