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Na(HgPd3)2

Alexandria ALEX

Alex-ID: agm005750438 · Space group: P-3m1 (#164)

Basic Information

Formula
Na(HgPd3)2
Alex-ID
agm005750438
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
153.42
ų
Cell a
4.5961
Å
Cell b
4.5958
Å
Cell c
8.3868
Å
α angle
90.01
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(HgPd3)2
Na
1.00 · 11.1%
Hg
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.0931
eV/atom
Corrected total energy
-34.0362
eV
Raw total energy
-34.0362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_925_spg164

Decomposition

HgPd3 Na2HgPd3

Computed at

2023-07-12 21:32:26.823273

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: agm005750438).

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 agm005750438
data_agm005750438
_cell_length_a     4.59613
_cell_length_b     4.59582
_cell_length_c     8.38677
_cell_angle_alpha  90.00652
_cell_angle_beta   89.99999
_cell_angle_gamma  120.00228
_cell_volume       153.41612
_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 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33337 0.66674 0.72577 1.00000
  Hg2 Hg 0.66663 0.33326 0.27423 1.00000
  Pd1 Pd 0.66668 0.33336 0.94469 1.00000
  Pd2 Pd 0.33332 0.66664 0.05531 1.00000
  Pd3 Pd 0.99997 0.99994 0.16224 1.00000
  Pd4 Pd 0.33330 0.66660 0.38503 1.00000
  Pd5 Pd 0.00003 0.00006 0.83776 1.00000
  Pd6 Pd 0.66670 0.33340 0.61497 1.00000
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