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Na3CuNiRhO6

Alexandria ALEX

Alex-ID: agm010952879 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na3CuNiRhO6
Alex-ID
agm010952879
Elements
5
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
129.50
ų
Cell a
5.3291
Å
Cell b
5.3291
Å
Cell c
5.5589
Å
α angle
80.79
°
β angle
99.21
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CuNiRhO6
Na
3.00 · 25.0%
Cu
1.00 · 8.3%
Ni
1.00 · 8.3%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-1.3585
eV/atom
Corrected total energy
-67.3032
eV
Raw total energy
-60.9255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
5.3948
Total magnetisation
3.0215
μB

Additional Information

Prototype ID

ABCD3E6_10_spg5

Decomposition

NaCuO2 Na2NiRhO4

Computed at

2024-12-04 05:29:30

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: agm010952879).

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 agm010952879
data_agm010952879
_cell_length_a     5.32909
_cell_length_b     5.32909
_cell_length_c     5.55895
_cell_angle_alpha  80.78751
_cell_angle_beta   99.21249
_cell_angle_gamma  59.98285
_cell_volume       129.49525
_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 0.83067 0.83067 0.50000 1.00000
  Na2 Na 0.50017 0.50017 0.50000 1.00000
  Na3 Na 0.16919 0.16919 0.50000 1.00000
  Cu1 Cu 0.33346 0.33346 0.00000 1.00000
  Ni1 Ni 0.66665 0.66665 0.00000 1.00000
  Rh1 Rh 0.99995 0.99995 0.00000 1.00000
  O1 O 0.25690 0.73755 0.79953 1.00000
  O2 O 0.93842 0.39114 0.79915 1.00000
  O3 O 0.60356 0.07234 0.79976 1.00000
  O4 O 0.39114 0.93842 0.20085 1.00000
  O5 O 0.07234 0.60356 0.20024 1.00000
  O6 O 0.73755 0.25690 0.20047 1.00000
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