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DyPuHg5

Alexandria ALEX

Alex-ID: agm005806820 · Space group: Pmmm (#47)

Basic Information

Formula
DyPuHg5
Alex-ID
agm005806820
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
189.13
ų
Cell a
4.3788
Å
Cell b
4.7422
Å
Cell c
9.1078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPuHg5
Dy
1.00 · 14.3%
Pu
1.00 · 14.3%
Hg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-0.0841
eV/atom
Corrected total energy
-21.3294
eV
Raw total energy
-21.3294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
17.7648
Total magnetisation
5.9301
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

DyHg3 PuHg2

Computed at

2023-07-14 02:00:43.733498

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: agm005806820).

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 agm005806820
data_agm005806820
_cell_length_a     4.37881
_cell_length_b     4.74223
_cell_length_c     9.10783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.12718
_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 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.74777 1.00000
  Hg2 Hg 0.00000 0.50000 0.25223 1.00000
  Hg3 Hg 0.50000 0.00000 0.76305 1.00000
  Hg4 Hg 0.50000 0.00000 0.23695 1.00000
  Hg5 Hg 0.50000 0.50000 0.50000 1.00000
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