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DyPu(MgHg2)2

Alexandria ALEX

Alex-ID: agm030441822 · Space group: R-3m (#166)

Basic Information

Formula
DyPu(MgHg2)2
Alex-ID
agm030441822
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.66
ų
Cell a
8.8485
Å
Cell b
8.8485
Å
Cell c
8.8485
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu(MgHg2)2
Dy
1.00 · 12.5%
Pu
1.00 · 12.5%
Mg
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3009
eV/atom
Corrected total energy
-25.9759
eV
Raw total energy
-25.9759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
13.3461
Total magnetisation
5.5119
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

DyPu(MgHg2)2

Computed at

2024-10-27 02:52:40.990425

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: agm030441822).

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 agm030441822
data_agm030441822
_cell_length_a     8.84849
_cell_length_b     8.84849
_cell_length_c     8.84849
_cell_angle_alpha  33.56723
_cell_angle_beta   33.56723
_cell_angle_gamma  33.56723
_cell_volume       188.65768
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.75016 0.75016 0.75016 1.00000
  Mg2 Mg 0.24984 0.24984 0.24984 1.00000
  Hg1 Hg 0.37401 0.37401 0.37401 1.00000
  Hg2 Hg 0.87658 0.87658 0.87658 1.00000
  Hg3 Hg 0.12342 0.12342 0.12342 1.00000
  Hg4 Hg 0.62599 0.62599 0.62599 1.00000
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