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NaMg2Pd3O8

Alexandria ALEX

Alex-ID: agm040790896 · Space group: R3m (#160)

Basic Information

Formula
NaMg2Pd3O8
Alex-ID
agm040790896
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
169.84
ų
Cell a
6.1381
Å
Cell b
6.1381
Å
Cell c
6.1381
Å
α angle
61.72
°
β angle
61.72
°
γ angle
61.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg2Pd3O8
Na
1.00 · 7.1%
Mg
2.00 · 14.3%
Pd
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-1.5869
eV/atom
Corrected total energy
-81.9695
eV
Raw total energy
-76.3512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1802
eV
DOS at Fermi level
3.7695
Total magnetisation
0.9185
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Mg2PdO4 Mg(PdO2)3 NaPd3O4 Na2MgPd3O8

Computed at

2025-01-06 19:42:22

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: agm040790896).

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 agm040790896
data_agm040790896
_cell_length_a     6.13808
_cell_length_b     6.13808
_cell_length_c     6.13808
_cell_angle_alpha  61.72263
_cell_angle_beta   61.72263
_cell_angle_gamma  61.72263
_cell_volume       169.83768
_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 0.11743 0.11743 0.11743 1.00000
  Mg1 Mg 0.88599 0.88599 0.88599 1.00000
  Mg2 Mg 0.50114 0.50114 0.50114 1.00000
  Pd1 Pd 0.50002 0.50002 0.00179 1.00000
  Pd2 Pd 0.00179 0.50002 0.50002 1.00000
  Pd3 Pd 0.50002 0.00179 0.50002 1.00000
  O1 O 0.74380 0.74380 0.74380 1.00000
  O2 O 0.26639 0.26639 0.26639 1.00000
  O3 O 0.74180 0.28448 0.74180 1.00000
  O4 O 0.28448 0.74180 0.74180 1.00000
  O5 O 0.74180 0.74180 0.28448 1.00000
  O6 O 0.26433 0.26433 0.69449 1.00000
  O7 O 0.69449 0.26433 0.26433 1.00000
  O8 O 0.26433 0.69449 0.26433 1.00000
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