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Pu5HfS6

Alexandria ALEX

Alex-ID: agm006124672 · Space group: C2/m (#12)

Basic Information

Formula
Pu5HfS6
Alex-ID
agm006124672
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.65
ų
Cell a
6.7468
Å
Cell b
6.7468
Å
Cell c
6.7326
Å
α angle
99.63
°
β angle
99.63
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5HfS6
S
6.00 · 50.0%
Hf
1.00 · 8.3%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-1.9966
eV/atom
Corrected total energy
-130.3373
eV
Raw total energy
-126.3565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
43.2479
Total magnetisation
16.4029
μB

Additional Information

Prototype ID

AB5C6_185_spg12

Decomposition

HfS PuS

Computed at

2023-09-09 16:34:35.348749

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: agm006124672).

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 agm006124672
data_agm006124672
_cell_length_a     6.74683
_cell_length_b     6.74682
_cell_length_c     6.73257
_cell_angle_alpha  99.62809
_cell_angle_beta   99.62810
_cell_angle_gamma  120.15624
_cell_volume       249.64742
_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
  S1 S 0.40220 0.07794 0.23993 1.00000
  S2 S 0.92206 0.59780 0.76007 1.00000
  S3 S 0.23849 0.23849 0.75601 1.00000
  S4 S 0.76151 0.76151 0.24399 1.00000
  S5 S 0.07794 0.40220 0.23993 1.00000
  S6 S 0.59780 0.92206 0.76007 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.83061 0.16939 0.50000 1.00000
  Pu2 Pu 0.66570 0.33430 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.33430 0.66570 1.00000 1.00000
  Pu5 Pu 0.16939 0.83061 0.50000 1.00000
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