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Na2Si2HgPd5

Alexandria ALEX

Alex-ID: agm005133459 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2Si2HgPd5
Alex-ID
agm005133459
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
348.99
ų
Cell a
3.2885
Å
Cell b
10.3016
Å
Cell c
10.3016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Si2HgPd5
Na
4.00 · 20.0%
Si
4.00 · 20.0%
Hg
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.4415
eV/atom
Corrected total energy
-88.4487
eV
Raw total energy
-88.4487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.8310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Na2SiPd3 Na3Hg2 NaHgPd SiPd2

Computed at

2022-07-15 01:10:39.790897

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: agm005133459).

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 agm005133459
data_agm005133459
_cell_length_a     3.28849
_cell_length_b     10.30164
_cell_length_c     10.30164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.98710
_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 0.67452 0.17452 1.00000
  Na2 Na 0.00000 0.32548 0.82548 1.00000
  Na3 Na 0.00000 0.17452 0.32548 1.00000
  Na4 Na 0.00000 0.82548 0.67452 1.00000
  Si1 Si 0.00000 0.12595 0.62595 1.00000
  Si2 Si 0.00000 0.87405 0.37405 1.00000
  Si3 Si 0.00000 0.62595 0.87405 1.00000
  Si4 Si 0.00000 0.37405 0.12595 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.21625 0.06768 1.00000
  Pd2 Pd 0.50000 0.78375 0.93232 1.00000
  Pd3 Pd 0.50000 0.06768 0.78375 1.00000
  Pd4 Pd 0.50000 0.71625 0.43232 1.00000
  Pd5 Pd 0.50000 0.93232 0.21625 1.00000
  Pd6 Pd 0.50000 0.28375 0.56768 1.00000
  Pd7 Pd 0.50000 0.56768 0.71625 1.00000
  Pd8 Pd 0.50000 0.43232 0.28375 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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