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Na3MgPdRhO6

Alexandria ALEX

Alex-ID: agm010954555 · Space group: Cm (#8)

Basic Information

Formula
Na3MgPdRhO6
Alex-ID
agm010954555
Elements
5
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
135.09
ų
Cell a
8.2259
Å
Cell b
8.2259
Å
Cell c
5.6164
Å
α angle
71.76
°
β angle
108.24
°
γ angle
157.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgPdRhO6
Na
3.00 · 25.0%
Mg
1.00 · 8.3%
Pd
1.00 · 8.3%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.7123
eV/atom
Corrected total energy
-68.3925
eV
Raw total energy
-64.1787
eV

Electronic Structure

Indirect band gap
0.2669
eV
Direct band gap
0.4823
eV
DOS at Fermi level
0.9420
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD3E6_14_spg8

Decomposition

Na3MgPdRhO6

Computed at

2025-01-21 15:40:47

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: agm010954555).

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 agm010954555
data_agm010954555
_cell_length_a     8.22595
_cell_length_b     8.22595
_cell_length_c     5.61638
_cell_angle_alpha  71.76132
_cell_angle_beta   108.23868
_cell_angle_gamma  157.97346
_cell_volume       135.08917
_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 0.66374 0.33626 0.99175 1.00000
  Na2 Na 0.00255 0.99745 0.00441 1.00000
  Na3 Na 0.33402 0.66598 0.00290 1.00000
  Mg1 Mg 0.50155 0.49845 0.50104 1.00000
  Pd1 Pd 0.83515 0.16485 0.50005 1.00000
  Rh1 Rh 0.16456 0.83544 0.49879 1.00000
  O1 O 0.07998 0.92002 0.70642 1.00000
  O2 O 0.40939 0.59061 0.70230 1.00000
  O3 O 0.74446 0.25554 0.69729 1.00000
  O4 O 0.91884 0.08116 0.29284 1.00000
  O5 O 0.25603 0.74397 0.30461 1.00000
  O6 O 0.59045 0.40955 0.29760 1.00000
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