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Pu4HgGe2

Alexandria ALEX

Alex-ID: agm003460412 · Space group: R-3m (#166)

Basic Information

Formula
Pu4HgGe2
Alex-ID
agm003460412
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.15
ų
Cell a
3.6279
Å
Cell b
3.6279
Å
Cell c
13.0788
Å
α angle
82.03
°
β angle
82.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4HgGe2
Pu
4.00 · 57.1%
Hg
1.00 · 14.3%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2640
eV/atom
Formation energy
-0.0884
eV/atom
Corrected total energy
-67.5423
eV
Raw total energy
-67.5423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
14.8551
Total magnetisation
1.6398
μB

Additional Information

Prototype ID

AB2C4_848_spg166

Decomposition

Pu5Ge3 PuHg2 Pu

Computed at

2022-02-17 14:37:24.252115

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: agm003460412).

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 agm003460412
data_agm003460412
_cell_length_a     3.62789
_cell_length_b     3.62789
_cell_length_c     13.07885
_cell_angle_alpha  82.02777
_cell_angle_beta   82.02777
_cell_angle_gamma  60.00000
_cell_volume       147.15242
_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 0.39749 0.39749 0.80753 1.00000
  Pu2 Pu 0.23593 0.23593 0.29222 1.00000
  Pu3 Pu 0.76407 0.76407 0.70778 1.00000
  Pu4 Pu 0.60251 0.60251 0.19247 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.14968 0.14968 0.55096 1.00000
  Ge2 Ge 0.85032 0.85032 0.44904 1.00000
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