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NaCePd6

Alexandria ALEX

Alex-ID: agm005806599 · Space group: P-6m2 (#187)

Basic Information

Formula
NaCePd6
Alex-ID
agm005806599
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
137.80
ų
Cell a
4.6812
Å
Cell b
5.8294
Å
Cell c
5.8294
Å
α angle
119.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCePd6
Na
1.00 · 12.5%
Ce
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.4295
eV/atom
Corrected total energy
-41.8461
eV
Raw total energy
-41.8461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

CePd5 CePd3 NaPd2

Computed at

2023-07-24 23:53:18.095605

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: agm005806599).

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 agm005806599
data_agm005806599
_cell_length_a     4.68118
_cell_length_b     5.82944
_cell_length_c     5.82944
_cell_angle_alpha  119.97751
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.79650
_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 0.50000 0.41659 0.58341 1.00000
  Ce1 Ce 0.00000 0.08337 0.91663 1.00000
  Pd1 Pd 0.00000 0.07899 0.41458 1.00000
  Pd2 Pd 0.00000 0.58542 0.92101 1.00000
  Pd3 Pd 0.00000 0.58521 0.41479 1.00000
  Pd4 Pd 0.50000 0.42289 0.08646 1.00000
  Pd5 Pd 0.50000 0.91354 0.57711 1.00000
  Pd6 Pd 0.50000 0.91366 0.08634 1.00000
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