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Na5Mn4RhO10

Alexandria ALEX

Alex-ID: agm021124101 · Space group: C2/m (#12)

Basic Information

Formula
Na5Mn4RhO10
Alex-ID
agm021124101
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.85
ų
Cell a
5.6355
Å
Cell b
5.6355
Å
Cell c
14.4324
Å
α angle
75.53
°
β angle
104.47
°
γ angle
149.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Mn4RhO10
Na
5.00 · 25.0%
Mn
4.00 · 20.0%
Rh
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.8913
eV/atom
Corrected total energy
-138.0321
eV
Raw total energy
-124.2858
eV

Electronic Structure

Indirect band gap
0.0874
eV
Direct band gap
0.2534
eV
DOS at Fermi level
2.0513
Total magnetisation
15.9543
μB

Additional Information

Prototype ID

AB4C5D10_2_spg12

Decomposition

NaRhO2 NaMnO2

Computed at

2025-02-07 12:14:57

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: agm021124101).

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 agm021124101
data_agm021124101
_cell_length_a     5.63550
_cell_length_b     5.63550
_cell_length_c     14.43236
_cell_angle_alpha  75.53318
_cell_angle_beta   104.46682
_cell_angle_gamma  149.32570
_cell_volume       225.85183
_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 0.09476 0.90524 0.70148 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.90524 0.09476 0.29852 1.00000
  Na4 Na 0.30526 0.69474 0.09522 1.00000
  Na5 Na 0.69474 0.30526 0.90478 1.00000
  Mn1 Mn 0.38939 0.61061 0.80727 1.00000
  Mn2 Mn 0.79818 0.20182 0.60227 1.00000
  Mn3 Mn 0.20182 0.79818 0.39773 1.00000
  Mn4 Mn 0.61061 0.38939 0.19273 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.01426 0.98574 0.85564 1.00000
  O2 O 0.42117 0.57883 0.64591 1.00000
  O3 O 0.82401 0.17599 0.44179 1.00000
  O4 O 0.23130 0.76870 0.24137 1.00000
  O5 O 0.63429 0.36571 0.04641 1.00000
  O6 O 0.17599 0.82401 0.55821 1.00000
  O7 O 0.57883 0.42117 0.35409 1.00000
  O8 O 0.98574 0.01426 0.14436 1.00000
  O9 O 0.36571 0.63429 0.95359 1.00000
  O10 O 0.76870 0.23130 0.75863 1.00000
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