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Na5Co(Rh2O5)2

Alexandria ALEX

Alex-ID: agm021295789 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na5Co(Rh2O5)2
Alex-ID
agm021295789
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.85
ų
Cell a
7.1003
Å
Cell b
7.1003
Å
Cell c
10.4682
Å
α angle
79.07
°
β angle
100.93
°
γ angle
154.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Co(Rh2O5)2
Na
5.00 · 25.0%
Co
1.00 · 5.0%
Rh
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.4867
eV/atom
Corrected total energy
-122.4418
eV
Raw total energy
-113.5449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
10.6756
Total magnetisation
2.1716
μB

Additional Information

Prototype ID

AB4C5D10_4_spg2

Decomposition

Na4CoRh3O8 Na8CoRh7O16

Computed at

2024-12-05 13:38:02

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: agm021295789).

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 agm021295789
data_agm021295789
_cell_length_a     7.10032
_cell_length_b     7.10032
_cell_length_c     10.46816
_cell_angle_alpha  79.07491
_cell_angle_beta   100.92509
_cell_angle_gamma  154.37953
_cell_volume       223.85066
_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 0.30159 0.69841 0.90157 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.69841 0.30159 0.09843 1.00000
  Na4 Na 0.90032 0.09968 0.70315 1.00000
  Na5 Na 0.09968 0.90032 0.29685 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.59889 0.40111 0.80345 1.00000
  Rh2 Rh 0.40111 0.59889 0.19655 1.00000
  Rh3 Rh 0.19918 0.80082 0.60037 1.00000
  Rh4 Rh 0.80082 0.19918 0.39963 1.00000
  O1 O 0.46716 0.53284 0.86529 1.00000
  O2 O 0.66776 0.33224 0.46705 1.00000
  O3 O 0.33224 0.66776 0.53295 1.00000
  O4 O 0.26955 0.73045 0.26773 1.00000
  O5 O 0.53284 0.46716 0.13471 1.00000
  O6 O 0.13664 0.86336 0.93250 1.00000
  O7 O 0.06640 0.93360 0.66836 1.00000
  O8 O 0.86336 0.13664 0.06750 1.00000
  O9 O 0.73045 0.26955 0.73227 1.00000
  O10 O 0.93360 0.06640 0.33164 1.00000
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