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Na(Cd2Pd)4

Alexandria ALEX

Alex-ID: agm097746041 · Space group: Cm (#8)

Basic Information

Formula
Na(Cd2Pd)4
Alex-ID
agm097746041
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
262.09
ų
Cell a
3.0306
Å
Cell b
9.5557
Å
Cell c
9.9149
Å
α angle
68.31
°
β angle
98.77
°
γ angle
99.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Cd2Pd)4
Na
1.00 · 7.7%
Cd
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.2400
eV/atom
Corrected total energy
-32.5991
eV
Raw total energy
-32.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

Na(Cd2Pd)4

Computed at

2025-06-17 01:50:47

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: agm097746041).

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 agm097746041
data_agm097746041
_cell_length_a     3.03059
_cell_length_b     9.55570
_cell_length_c     9.91487
_cell_angle_alpha  68.31314
_cell_angle_beta   98.76874
_cell_angle_gamma  99.04711
_cell_volume       262.08996
_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 0.76577 0.99434 0.06953 1.00000
  Cd1 Cd 0.43969 0.16621 0.25275 1.00000
  Cd2 Cd 0.57902 0.69429 0.00333 1.00000
  Cd3 Cd 0.92536 0.69616 0.69531 1.00000
  Cd4 Cd 0.71449 0.21455 0.75257 1.00000
  Cd5 Cd 0.23136 0.68920 0.30998 1.00000
  Cd6 Cd 0.63500 0.38506 0.42228 1.00000
  Cd7 Cd 0.39028 0.39167 0.92946 1.00000
  Cd8 Cd 0.52008 0.00815 0.57186 1.00000
  Pd1 Pd 0.11360 0.94069 0.82521 1.00000
  Pd2 Pd 0.02921 0.43642 0.16182 1.00000
  Pd3 Pd 0.28233 0.48486 0.61787 1.00000
  Pd4 Pd 0.87381 0.89841 0.38805 1.00000
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