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NaAg2PdCl8

Alexandria ALEX

Alex-ID: agm004890765 · Space group: P2/m (#10)

Basic Information

Formula
NaAg2PdCl8
Alex-ID
agm004890765
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
295.60
ų
Cell a
6.2923
Å
Cell b
6.0731
Å
Cell c
7.7538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg2PdCl8
Na
1.00 · 8.3%
Ag
2.00 · 16.7%
Pd
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.9767
eV/atom
Corrected total energy
-33.9655
eV
Raw total energy
-33.9655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2128
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

AgCl2 Ag2PdCl6 Na2PdCl6

Computed at

2023-01-01 22:23:00.182162

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: agm004890765).

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 agm004890765
data_agm004890765
_cell_length_a     6.29231
_cell_length_b     6.07309
_cell_length_c     7.75383
_cell_angle_alpha  90.00224
_cell_angle_beta   89.99946
_cell_angle_gamma  93.95315
_cell_volume       295.59834
_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
  Ag1 Ag 0.50000 0.50000 0.75411 1.00000
  Ag2 Ag 0.50000 0.50000 0.24589 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16046 0.79238 0.21529 1.00000
  Cl2 Cl 0.68478 0.73136 0.00000 1.00000
  Cl3 Cl 0.83955 0.20761 0.21528 1.00000
  Cl4 Cl 0.83954 0.20762 0.78471 1.00000
  Cl5 Cl 0.31522 0.26864 1.00000 1.00000
  Cl6 Cl 0.16045 0.79239 0.78472 1.00000
  Cl7 Cl 0.64029 0.72837 0.50000 1.00000
  Cl8 Cl 0.35971 0.27163 0.50000 1.00000
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