Navigation

HEAS Data Platform · Materials Science Database

Na3Pd(RhO3)2

Alexandria ALEX

Alex-ID: agm004625317 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pd(RhO3)2
Alex-ID
agm004625317
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.10
ų
Cell a
5.5800
Å
Cell b
5.5800
Å
Cell c
5.5022
Å
α angle
99.21
°
β angle
99.21
°
γ angle
121.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pd(RhO3)2
Na
3.00 · 25.0%
Pd
1.00 · 8.3%
Rh
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-1.3633
eV/atom
Corrected total energy
-69.9623
eV
Raw total energy
-65.7485
eV

Electronic Structure

Indirect band gap
0.1700
eV
Direct band gap
0.2465
eV
DOS at Fermi level
1.9982
Total magnetisation
1.0232
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na4Rh3O7 NaPd3O4

Computed at

2022-06-28 12:52:06.449331

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: agm004625317).

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 agm004625317
data_agm004625317
_cell_length_a     5.58001
_cell_length_b     5.58001
_cell_length_c     5.50219
_cell_angle_alpha  99.20542
_cell_angle_beta   99.20542
_cell_angle_gamma  121.45400
_cell_volume       138.10235
_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 0.16521 0.83479 0.50000 1.00000
  Na2 Na 0.83479 0.16521 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33287 0.66713 0.00000 1.00000
  Rh2 Rh 0.66713 0.33287 0.00000 1.00000
  O1 O 0.94021 0.58750 0.79609 1.00000
  O2 O 0.73292 0.73292 0.19467 1.00000
  O3 O 0.05979 0.41250 0.20391 1.00000
  O4 O 0.58750 0.94021 0.79609 1.00000
  O5 O 0.26708 0.26708 0.80533 1.00000
  O6 O 0.41250 0.05979 0.20391 1.00000
Get direct link