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NdPuHg6

Alexandria ALEX

Alex-ID: agm003772622 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
NdPuHg6
Alex-ID
agm003772622
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
208.17
ų
Cell a
5.2557
Å
Cell b
6.7602
Å
Cell c
6.7602
Å
α angle
119.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPuHg6
Nd
1.00 · 12.5%
Pu
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-24.2078
eV
Raw total energy
-24.2078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
14.3501
Total magnetisation
5.9426
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

NdPuHg6

Computed at

2022-04-24 13:35:46.492167

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: agm003772622).

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 agm003772622
data_agm003772622
_cell_length_a     5.25568
_cell_length_b     6.76024
_cell_length_c     6.76024
_cell_angle_alpha  119.92425
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.16822
_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
  Nd1 Nd 0.50000 0.41512 0.58488 1.00000
  Pu1 Pu 0.00000 0.08465 0.91535 1.00000
  Hg1 Hg 0.00000 0.07418 0.41082 1.00000
  Hg2 Hg 0.00000 0.58918 0.92582 1.00000
  Hg3 Hg 0.00000 0.58642 0.41358 1.00000
  Hg4 Hg 0.50000 0.41785 0.08533 1.00000
  Hg5 Hg 0.50000 0.91467 0.58215 1.00000
  Hg6 Hg 0.50000 0.91763 0.08237 1.00000
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