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Na2Cd5PdAu2

Alexandria ALEX

Alex-ID: agm005136537 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2Cd5PdAu2
Alex-ID
agm005136537
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
450.68
ų
Cell a
3.4406
Å
Cell b
11.4452
Å
Cell c
11.4452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd5PdAu2
Na
4.00 · 20.0%
Cd
10.00 · 50.0%
Pd
2.00 · 10.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.2270
eV/atom
Corrected total energy
-42.5468
eV
Raw total energy
-42.5468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

NaCd2Au CdPd

Computed at

2022-07-15 01:26:26.982336

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: agm005136537).

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 agm005136537
data_agm005136537
_cell_length_a     3.44056
_cell_length_b     11.44516
_cell_length_c     11.44516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.68489
_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 0.67333 0.17333 1.00000
  Na2 Na 0.00000 0.32667 0.82667 1.00000
  Na3 Na 0.00000 0.17333 0.32667 1.00000
  Na4 Na 0.00000 0.82667 0.67333 1.00000
  Cd1 Cd 0.50000 0.18443 0.05939 1.00000
  Cd2 Cd 0.50000 0.81557 0.94061 1.00000
  Cd3 Cd 0.50000 0.05939 0.81557 1.00000
  Cd4 Cd 0.50000 0.68443 0.44061 1.00000
  Cd5 Cd 0.50000 0.94061 0.18443 1.00000
  Cd6 Cd 0.50000 0.31557 0.55939 1.00000
  Cd7 Cd 0.50000 0.55939 0.68443 1.00000
  Cd8 Cd 0.50000 0.44061 0.31557 1.00000
  Cd9 Cd 0.50000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.13620 0.63620 1.00000
  Au2 Au 0.00000 0.86380 0.36380 1.00000
  Au3 Au 0.00000 0.63620 0.86380 1.00000
  Au4 Au 0.00000 0.36380 0.13620 1.00000
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