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Cs3Na3Pd2

Alexandria ALEX

Alex-ID: agm009644468 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs3Na3Pd2
Alex-ID
agm009644468
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.87
ų
Cell a
11.5380
Å
Cell b
11.5380
Å
Cell c
6.9478
Å
α angle
85.26
°
β angle
85.26
°
γ angle
24.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Na3Pd2
Cs
3.00 · 37.5%
Na
3.00 · 37.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-16.6940
eV
Raw total energy
-16.6940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
3.0319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1478_spg71

Decomposition

Na6Pd7 Na2Pd Cs

Computed at

2024-03-17 15:54:57.954615

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: agm009644468).

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 agm009644468
data_agm009644468
_cell_length_a     11.53797
_cell_length_b     11.53797
_cell_length_c     6.94785
_cell_angle_alpha  85.25643
_cell_angle_beta   85.25643
_cell_angle_gamma  24.13722
_cell_volume       376.87103
_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
  Cs1 Cs 0.82581 0.82581 0.60274 1.00000
  Cs2 Cs 0.17419 0.17419 0.39726 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.34493 0.34493 0.10057 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.65507 0.65507 0.89943 1.00000
  Pd1 Pd 0.76667 0.76667 0.06010 1.00000
  Pd2 Pd 0.23333 0.23333 0.93990 1.00000
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