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Pu4Ga3Hg

Alexandria ALEX

Alex-ID: agm005990754 · Space group: Pmmm (#47)

Basic Information

Formula
Pu4Ga3Hg
Alex-ID
agm005990754
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
180.94
ų
Cell a
4.4224
Å
Cell b
4.5238
Å
Cell c
9.0445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ga3Hg
Hg
1.00 · 12.5%
Ga
3.00 · 37.5%
Pu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.1911
eV/atom
Corrected total energy
-68.3052
eV
Raw total energy
-68.3052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
33.9390
Total magnetisation
11.1606
μB

Additional Information

Prototype ID

AB3C4_472_spg115

Decomposition

PuGa Pu PuHg2

Computed at

2023-09-24 21:21:43.045768

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: agm005990754).

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 agm005990754
data_agm005990754
_cell_length_a     4.42242
_cell_length_b     4.52377
_cell_length_c     9.04452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.94461
_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
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.25327 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.74673 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.73607 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.26393 1.00000
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