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Na2Hg4Pd

Alexandria ALEX

Alex-ID: agm096000100 · Space group: Pmmm (#47)

Basic Information

Formula
Na2Hg4Pd
Alex-ID
agm096000100
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
217.25
ų
Cell a
4.9796
Å
Cell b
5.2666
Å
Cell c
8.2839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Hg4Pd
Na
2.00 · 28.6%
Hg
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-9.4732
eV
Raw total energy
-9.4732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
1.6920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

NaHgPd NaHg2 Na(HgPd)6

Computed at

2025-04-10 22:15:24

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: agm096000100).

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 agm096000100
data_agm096000100
_cell_length_a     4.97959
_cell_length_b     5.26657
_cell_length_c     8.28386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.24742
_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
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.67452 1.00000
  Hg2 Hg 0.50000 0.50000 0.16420 1.00000
  Hg3 Hg 0.50000 0.50000 0.83580 1.00000
  Hg4 Hg 0.00000 0.50000 0.32548 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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