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Na3Mn2RhO6

Alexandria ALEX

Alex-ID: agm034203560 · Space group: P-1 (#2)

Basic Information

Formula
Na3Mn2RhO6
Alex-ID
agm034203560
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.90
ų
Cell a
3.1655
Å
Cell b
6.4720
Å
Cell c
7.0675
Å
α angle
107.39
°
β angle
102.48
°
γ angle
86.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Mn2RhO6
Na
3.00 · 25.0%
Mn
2.00 · 16.7%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.8229
eV/atom
Corrected total energy
-81.2713
eV
Raw total energy
-73.6959
eV

Electronic Structure

Indirect band gap
0.6793
eV
Direct band gap
0.9097
eV
DOS at Fermi level
-0.1276
Total magnetisation
7.9720
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaRhO2 NaMnO2

Computed at

2024-12-05 23:55:57

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: agm034203560).

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 agm034203560
data_agm034203560
_cell_length_a     3.16549
_cell_length_b     6.47199
_cell_length_c     7.06751
_cell_angle_alpha  107.39443
_cell_angle_beta   102.48383
_cell_angle_gamma  86.31144
_cell_volume       134.90408
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.16053 0.83628 0.33006 1.00000
  Na3 Na 0.83947 0.16372 0.66994 1.00000
  Mn1 Mn 0.15391 0.33124 0.33840 1.00000
  Mn2 Mn 0.84609 0.66876 0.66160 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  O1 O 0.60405 0.10831 0.31805 1.00000
  O2 O 0.28583 0.43780 0.64354 1.00000
  O3 O 0.39595 0.89169 0.68195 1.00000
  O4 O 0.01214 0.77799 0.96873 1.00000
  O5 O 0.98786 0.22201 0.03127 1.00000
  O6 O 0.71417 0.56220 0.35646 1.00000
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