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Na3CrNiRhO6

Alexandria ALEX

Alex-ID: agm010956909 · Space group: Cm (#8)

Basic Information

Formula
Na3CrNiRhO6
Alex-ID
agm010956909
Elements
5
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
130.77
ų
Cell a
8.1312
Å
Cell b
8.1312
Å
Cell c
5.6223
Å
α angle
71.49
°
β angle
108.51
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CrNiRhO6
Na
3.00 · 25.0%
Cr
1.00 · 8.3%
Ni
1.00 · 8.3%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.6787
eV/atom
Corrected total energy
-76.6099
eV
Raw total energy
-68.2192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
4.6472
Total magnetisation
3.9797
μB

Additional Information

Prototype ID

ABCD3E6_14_spg8

Decomposition

Na2NiRhO4 NaCrO2

Computed at

2025-01-19 00:33:06

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: agm010956909).

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 agm010956909
data_agm010956909
_cell_length_a     8.13123
_cell_length_b     8.13123
_cell_length_c     5.62225
_cell_angle_alpha  71.49436
_cell_angle_beta   108.50564
_cell_angle_gamma  158.17728
_cell_volume       130.76554
_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 0.33525 0.66475 0.99978 1.00000
  Na2 Na 0.99846 0.00154 0.99361 1.00000
  Na3 Na 0.66673 0.33327 0.00493 1.00000
  Cr1 Cr 0.49648 0.50352 0.49645 1.00000
  Ni1 Ni 0.83611 0.16389 0.50007 1.00000
  Rh1 Rh 0.16703 0.83297 0.50297 1.00000
  O1 O 0.92589 0.07411 0.29145 1.00000
  O2 O 0.58921 0.41079 0.30243 1.00000
  O3 O 0.25294 0.74706 0.30679 1.00000
  O4 O 0.07607 0.92393 0.69718 1.00000
  O5 O 0.74148 0.25852 0.70595 1.00000
  O6 O 0.41457 0.58543 0.69841 1.00000
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