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Na4Hg4Pd

Alexandria ALEX

Alex-ID: agm006041024 · Space group: P-1 (#2)

Basic Information

Formula
Na4Hg4Pd
Alex-ID
agm006041024
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
226.98
ų
Cell a
6.5218
Å
Cell b
5.6751
Å
Cell c
7.9128
Å
α angle
88.02
°
β angle
51.88
°
γ angle
96.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Hg4Pd
Na
4.00 · 44.4%
Hg
4.00 · 44.4%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.1763
eV/atom
Corrected total energy
-13.4995
eV
Raw total energy
-13.4995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.8245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_338_spg2

Decomposition

NaHgPd NaHg

Computed at

2023-08-10 22:54:29.536468

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: agm006041024).

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 agm006041024
data_agm006041024
_cell_length_a     6.52178
_cell_length_b     5.67512
_cell_length_c     7.91277
_cell_angle_alpha  88.01660
_cell_angle_beta   51.87701
_cell_angle_gamma  96.35711
_cell_volume       226.98379
_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 0.78160 0.72440 0.81791 1.00000
  Na2 Na 0.21840 0.27560 0.18209 1.00000
  Na3 Na 0.58985 0.18582 0.64046 1.00000
  Na4 Na 0.41015 0.81418 0.35954 1.00000
  Hg1 Hg 0.70108 0.35930 0.18830 1.00000
  Hg2 Hg 0.29892 0.64070 0.81170 1.00000
  Hg3 Hg 0.89754 0.73479 0.36073 1.00000
  Hg4 Hg 0.10246 0.26521 0.63927 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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