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Na4CrNi2PdO8

Alexandria ALEX

Alex-ID: agm010356708 · Space group: Cm (#8)

Basic Information

Formula
Na4CrNi2PdO8
Alex-ID
agm010356708
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
173.97
ų
Cell a
5.6079
Å
Cell b
5.6079
Å
Cell c
10.7159
Å
α angle
81.83
°
β angle
98.17
°
γ angle
148.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4CrNi2PdO8
Na
4.00 · 25.0%
Cr
1.00 · 6.3%
Ni
2.00 · 12.5%
Pd
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-1.4992
eV/atom
Corrected total energy
-95.3124
eV
Raw total energy
-83.3531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0941
eV
DOS at Fermi level
4.1511
Total magnetisation
6.0002
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

Na2NiPdO4 Na3CrO4 NiO NaCrO2

Computed at

2024-12-20 05:37:45

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: agm010356708).

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 agm010356708
data_agm010356708
_cell_length_a     5.60791
_cell_length_b     5.60791
_cell_length_c     10.71590
_cell_angle_alpha  81.83056
_cell_angle_beta   98.16944
_cell_angle_gamma  148.53694
_cell_volume       173.96948
_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 0.00105 0.99895 0.00369 1.00000
  Na2 Na 0.49824 0.50176 0.75889 1.00000
  Na3 Na 0.00404 0.99596 0.49575 1.00000
  Na4 Na 0.49778 0.50222 0.24452 1.00000
  Cr1 Cr 0.25383 0.74617 0.36853 1.00000
  Ni1 Ni 0.75143 0.24857 0.12267 1.00000
  Ni2 Ni 0.24651 0.75349 0.88201 1.00000
  Pd1 Pd 0.74880 0.25120 0.62359 1.00000
  O1 O 0.84391 0.15609 0.80258 1.00000
  O2 O 0.35091 0.64909 0.55826 1.00000
  O3 O 0.85690 0.14310 0.31824 1.00000
  O4 O 0.35037 0.64963 0.06142 1.00000
  O5 O 0.65264 0.34736 0.43817 1.00000
  O6 O 0.15680 0.84320 0.19790 1.00000
  O7 O 0.64421 0.35579 0.94050 1.00000
  O8 O 0.14608 0.85392 0.68327 1.00000
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