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PuH6PbAu2

Alexandria ALEX

Alex-ID: agm008002588 · Space group: C2/c (#15)

Basic Information

Formula
PuH6PbAu2
Alex-ID
agm008002588
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.16
ų
Cell a
7.4319
Å
Cell b
7.4319
Å
Cell c
4.6342
Å
α angle
88.25
°
β angle
88.25
°
γ angle
102.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH6PbAu2
Pu
2.00 · 10.0%
H
12.00 · 60.0%
Pb
2.00 · 10.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
-0.0040
eV/atom
Corrected total energy
-88.1461
eV
Raw total energy
-88.1461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
21.9100
Total magnetisation
11.5031
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

H6Au PbAu2 H6Pb PuH3

Computed at

2024-10-15 10:39:05.443629

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: agm008002588).

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 agm008002588
data_agm008002588
_cell_length_a     7.43185
_cell_length_b     7.43185
_cell_length_c     4.63424
_cell_angle_alpha  88.25142
_cell_angle_beta   88.25142
_cell_angle_gamma  102.94192
_cell_volume       249.15919
_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 0.65715 0.34285 0.25000 1.00000
  Pu2 Pu 0.34285 0.65715 0.75000 1.00000
  H1 H 0.95303 0.29760 0.14411 1.00000
  H2 H 0.70240 0.04697 0.35589 1.00000
  H3 H 0.04697 0.70240 0.85589 1.00000
  H4 H 0.29760 0.95303 0.64411 1.00000
  H5 H 0.38543 0.37262 0.98679 1.00000
  H6 H 0.62738 0.61457 0.51321 1.00000
  H7 H 0.61457 0.62738 0.01321 1.00000
  H8 H 0.37262 0.38543 0.48679 1.00000
  H9 H 0.19387 0.59133 0.27554 1.00000
  H10 H 0.40867 0.80613 0.22446 1.00000
  H11 H 0.80613 0.40867 0.72446 1.00000
  H12 H 0.59133 0.19387 0.77554 1.00000
  Pb1 Pb 0.10765 0.89235 0.25000 1.00000
  Pb2 Pb 0.89235 0.10765 0.75000 1.00000
  Au1 Au 0.34823 0.16652 0.79054 1.00000
  Au2 Au 0.83348 0.65177 0.70946 1.00000
  Au3 Au 0.65177 0.83348 0.20946 1.00000
  Au4 Au 0.16652 0.34823 0.29054 1.00000
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