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PuMgHg4

Alexandria ALEX

Alex-ID: agm003740366 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
PuMgHg4
Alex-ID
agm003740366
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
345.67
ų
Cell a
7.3421
Å
Cell b
7.3421
Å
Cell c
8.2506
Å
α angle
116.42
°
β angle
116.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMgHg4
Pu
2.00 · 16.7%
Mg
2.00 · 16.7%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2314
eV/atom
Formation energy
0.0956
eV/atom
Corrected total energy
-33.5931
eV
Raw total energy
-33.5931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.6712
Total magnetisation
12.1061
μB

Additional Information

Prototype ID

ABC4_1167_spg74

Decomposition

MgHg Hg PuHg2

Computed at

2022-04-18 16:25:23.701906

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: agm003740366).

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 agm003740366
data_agm003740366
_cell_length_a     7.34211
_cell_length_b     7.34211
_cell_length_c     8.25056
_cell_angle_alpha  116.41988
_cell_angle_beta   116.41988
_cell_angle_gamma  90.00000
_cell_volume       345.66915
_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 0.00000 0.00000 1.00000
  Pu2 Pu 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.15668 0.12500 0.75000 1.00000
  Hg2 Hg 0.87500 0.84332 0.25000 1.00000
  Hg3 Hg 0.15668 0.62500 0.75000 1.00000
  Hg4 Hg 0.37500 0.40668 0.25000 1.00000
  Hg5 Hg 0.59332 0.12500 0.75000 1.00000
  Hg6 Hg 0.59332 0.62500 0.75000 1.00000
  Hg7 Hg 0.37500 0.84332 0.25000 1.00000
  Hg8 Hg 0.87500 0.40668 0.25000 1.00000
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