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Na2CoNiPdO6

Alexandria ALEX

Alex-ID: agm010912907 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Na2CoNiPdO6
Alex-ID
agm010912907
Elements
5
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
130.10
ų
Cell a
8.0316
Å
Cell b
8.0316
Å
Cell c
5.9627
Å
α angle
67.03
°
β angle
112.97
°
γ angle
158.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CoNiPdO6
Na
2.00 · 18.2%
Co
1.00 · 9.1%
Ni
1.00 · 9.1%
Pd
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.2764
eV/atom
Corrected total energy
-64.5284
eV
Raw total energy
-56.2766
eV

Electronic Structure

Indirect band gap
0.1637
eV
Direct band gap
0.4733
eV
DOS at Fermi level
0.8506
Total magnetisation
2.9427
μB

Additional Information

Prototype ID

ABCD2E6_12_spg8

Decomposition

Na5Ni3(PdO5)2 Na(CoO2)2 Na2Ni(PdO3)2 NaO4 NiO

Computed at

2024-12-09 07:40:06

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: agm010912907).

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 agm010912907
data_agm010912907
_cell_length_a     8.03159
_cell_length_b     8.03159
_cell_length_c     5.96270
_cell_angle_alpha  67.02805
_cell_angle_beta   112.97195
_cell_angle_gamma  158.37175
_cell_volume       130.09759
_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 0.47917 0.52083 0.45638 1.00000
  Na2 Na 0.19164 0.80836 0.87996 1.00000
  Co1 Co 0.66751 0.33249 0.34289 1.00000
  Ni1 Ni 0.33093 0.66907 0.65629 1.00000
  Pd1 Pd 0.00145 0.99855 0.00082 1.00000
  O1 O 0.42128 0.57872 0.02974 1.00000
  O2 O 0.09054 0.90946 0.37029 1.00000
  O3 O 0.74123 0.25877 0.66559 1.00000
  O4 O 0.23426 0.76574 0.29745 1.00000
  O5 O 0.91918 0.08082 0.64427 1.00000
  O6 O 0.58828 0.41172 0.98964 1.00000
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