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Na4MgNi2PdO8

Alexandria ALEX

Alex-ID: agm010324908 · Space group: Cm (#8)

Basic Information

Formula
Na4MgNi2PdO8
Alex-ID
agm010324908
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
171.63
ų
Cell a
5.5973
Å
Cell b
5.5973
Å
Cell c
10.5892
Å
α angle
80.94
°
β angle
99.06
°
γ angle
148.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MgNi2PdO8
Na
4.00 · 25.0%
Mg
1.00 · 6.3%
Ni
2.00 · 12.5%
Pd
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.4999
eV/atom
Corrected total energy
-87.2961
eV
Raw total energy
-77.3498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
3.9515
Total magnetisation
1.9920
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

Na4Ni3PdO8 Na5Ni3(PdO5)2 Na5NiO4 Na3O4 MgO

Computed at

2025-03-09 03:47:00

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: agm010324908).

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 agm010324908
data_agm010324908
_cell_length_a     5.59735
_cell_length_b     5.59735
_cell_length_c     10.58918
_cell_angle_alpha  80.94460
_cell_angle_beta   99.05540
_cell_angle_gamma  148.37283
_cell_volume       171.62922
_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 0.99965 0.00035 0.00259 1.00000
  Na2 Na 0.50115 0.49885 0.75690 1.00000
  Na3 Na 0.00008 0.99992 0.49255 1.00000
  Na4 Na 0.49943 0.50057 0.24788 1.00000
  Mg1 Mg 0.24941 0.75059 0.36717 1.00000
  Ni1 Ni 0.75135 0.24865 0.12635 1.00000
  Ni2 Ni 0.25111 0.74889 0.88240 1.00000
  Pd1 Pd 0.74943 0.25057 0.62431 1.00000
  O1 O 0.84981 0.15019 0.80825 1.00000
  O2 O 0.35215 0.64785 0.56261 1.00000
  O3 O 0.85039 0.14961 0.29666 1.00000
  O4 O 0.34787 0.65213 0.06717 1.00000
  O5 O 0.64720 0.35280 0.44307 1.00000
  O6 O 0.15230 0.84770 0.18169 1.00000
  O7 O 0.65372 0.34628 0.95288 1.00000
  O8 O 0.14790 0.85210 0.68752 1.00000
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