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Na4Mn3RhO8

Alexandria ALEX

Alex-ID: agm011676154 · Space group: P-1 (#2)

Basic Information

Formula
Na4Mn3RhO8
Alex-ID
agm011676154
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.43
ų
Cell a
5.2815
Å
Cell b
5.7617
Å
Cell c
6.3332
Å
α angle
71.51
°
β angle
86.52
°
γ angle
79.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Mn3RhO8
Na
4.00 · 25.0%
Mn
3.00 · 18.8%
Rh
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.8684
eV/atom
Corrected total energy
-109.6963
eV
Raw total energy
-99.0355
eV

Electronic Structure

Indirect band gap
0.5132
eV
Direct band gap
0.6620
eV
DOS at Fermi level
-0.1703
Total magnetisation
11.9888
μB

Additional Information

Prototype ID

AB3C4D8_36_spg2

Decomposition

NaRhO2 NaMnO2

Computed at

2024-12-09 08:08:27

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: agm011676154).

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 agm011676154
data_agm011676154
_cell_length_a     5.28153
_cell_length_b     5.76166
_cell_length_c     6.33321
_cell_angle_alpha  71.50621
_cell_angle_beta   86.51684
_cell_angle_gamma  79.03888
_cell_volume       179.43483
_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 0.75252 0.49714 0.63020 1.00000
  Na2 Na 0.24748 0.50286 0.36980 1.00000
  Na3 Na 0.24989 0.50370 0.86537 1.00000
  Na4 Na 0.75011 0.49630 0.13463 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.49776 0.99446 0.74720 1.00000
  Mn3 Mn 0.50224 0.00554 0.25280 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.84964 0.79055 0.80052 1.00000
  O2 O 0.15036 0.20945 0.19948 1.00000
  O3 O 0.13435 0.18968 0.69387 1.00000
  O4 O 0.86565 0.81032 0.30613 1.00000
  O5 O 0.35124 0.79787 0.02783 1.00000
  O6 O 0.64876 0.20213 0.97217 1.00000
  O7 O 0.37252 0.78923 0.52706 1.00000
  O8 O 0.62748 0.21077 0.47294 1.00000
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