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PuCu2HgH6

Alexandria ALEX

Alex-ID: agm007694369 · Space group: P-1 (#2)

Basic Information

Formula
PuCu2HgH6
Alex-ID
agm007694369
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.11
ų
Cell a
4.1727
Å
Cell b
4.4177
Å
Cell c
6.5580
Å
α angle
105.24
°
β angle
108.10
°
γ angle
94.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCu2HgH6
Pu
1.00 · 10.0%
Cu
2.00 · 20.0%
Hg
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-42.3547
eV
Raw total energy
-42.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.1079
Total magnetisation
-5.0516
μB

Additional Information

Prototype ID

ABC2D6_458_spg2

Decomposition

PuH3 Hg Cu HgH4

Computed at

2024-07-09 19:30:34.060043

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: agm007694369).

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 agm007694369
data_agm007694369
_cell_length_a     4.17269
_cell_length_b     4.41769
_cell_length_c     6.55798
_cell_angle_alpha  105.24254
_cell_angle_beta   108.10325
_cell_angle_gamma  94.63768
_cell_volume       109.10574
_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 0.50000 0.50000 1.00000
  Cu1 Cu 0.50311 0.71443 0.16726 1.00000
  Cu2 Cu 0.49689 0.28557 0.83274 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24714 0.56587 0.89823 1.00000
  H2 H 0.80605 0.95453 0.37739 1.00000
  H3 H 0.58745 0.48073 0.66126 1.00000
  H4 H 0.75286 0.43413 0.10177 1.00000
  H5 H 0.19395 0.04547 0.62261 1.00000
  H6 H 0.41255 0.51927 0.33874 1.00000
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