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Na2Ag5HgPd2

Alexandria ALEX

Alex-ID: agm005139799 · Space group: P4/mbm (#127)

Basic Information

Formula
Na2Ag5HgPd2
Alex-ID
agm005139799
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
397.53
ų
Cell a
4.3437
Å
Cell b
9.5666
Å
Cell c
9.5666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ag5HgPd2
Na
4.00 · 20.0%
Ag
10.00 · 50.0%
Hg
2.00 · 10.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-56.0493
eV
Raw total energy
-56.0493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.5921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Na2Ag3Pd NaHgPd Na2HgPd3 Ag

Computed at

2022-07-15 01:08:05.657562

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: agm005139799).

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 agm005139799
data_agm005139799
_cell_length_a     4.34367
_cell_length_b     9.56659
_cell_length_c     9.56659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.53093
_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 0.67236 0.17236 1.00000
  Na2 Na 0.00000 0.32764 0.82764 1.00000
  Na3 Na 0.00000 0.17236 0.32764 1.00000
  Na4 Na 0.00000 0.82764 0.67236 1.00000
  Ag1 Ag 0.50000 0.20269 0.07173 1.00000
  Ag2 Ag 0.50000 0.79731 0.92827 1.00000
  Ag3 Ag 0.50000 0.07173 0.79731 1.00000
  Ag4 Ag 0.50000 0.70269 0.42827 1.00000
  Ag5 Ag 0.50000 0.92827 0.20269 1.00000
  Ag6 Ag 0.50000 0.29731 0.57173 1.00000
  Ag7 Ag 0.50000 0.57173 0.70269 1.00000
  Ag8 Ag 0.50000 0.42827 0.29731 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.12333 0.62333 1.00000
  Pd2 Pd 0.00000 0.87667 0.37667 1.00000
  Pd3 Pd 0.00000 0.62333 0.87667 1.00000
  Pd4 Pd 0.00000 0.37667 0.12333 1.00000
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