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Na5Mn2Ru(RhO5)2

Alexandria ALEX

Alex-ID: agm010770809 · Space group: P1 (#1)

Basic Information

Formula
Na5Mn2Ru(RhO5)2
Alex-ID
agm010770809
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
227.80
ų
Cell a
5.4270
Å
Cell b
6.4824
Å
Cell c
7.1744
Å
α angle
105.16
°
β angle
96.77
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Mn2Ru(RhO5)2
Na
5.00 · 25.0%
Mn
2.00 · 10.0%
Ru
1.00 · 5.0%
Rh
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-1.6680
eV/atom
Corrected total energy
-131.8555
eV
Raw total energy
-121.4709
eV

Electronic Structure

Indirect band gap
0.1692
eV
Direct band gap
0.2523
eV
DOS at Fermi level
3.6840
Total magnetisation
11.1101
μB

Additional Information

Prototype ID

AB2C2D5E10_2_spg1

Decomposition

Na4RuRhO6 NaRhO2 RuO2 NaMnO2 Rh

Computed at

2025-02-02 12:58:40

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: agm010770809).

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 agm010770809
data_agm010770809
_cell_length_a     5.42700
_cell_length_b     6.48237
_cell_length_c     7.17436
_cell_angle_alpha  105.15826
_cell_angle_beta   96.76794
_cell_angle_gamma  106.96634
_cell_volume       227.79732
_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 0.19510 0.89791 0.40554 1.00000
  Na2 Na 0.00333 0.50144 0.99859 1.00000
  Na3 Na 0.79456 0.09506 0.59550 1.00000
  Na4 Na 0.60307 0.70570 0.20001 1.00000
  Na5 Na 0.40699 0.30171 0.80187 1.00000
  Mn1 Mn 0.20093 0.40196 0.40146 1.00000
  Mn2 Mn 0.39827 0.79538 0.79662 1.00000
  Ru1 Ru 0.00192 0.00192 0.00100 1.00000
  Rh1 Rh 0.59997 0.20168 0.20128 1.00000
  Rh2 Rh 0.79772 0.59562 0.59652 1.00000
  O1 O 0.51669 0.27008 0.48103 1.00000
  O2 O 0.28798 0.88506 0.09174 1.00000
  O3 O 0.09629 0.46340 0.66705 1.00000
  O4 O 0.91313 0.08972 0.28479 1.00000
  O5 O 0.72914 0.68093 0.88572 1.00000
  O6 O 0.87769 0.52362 0.31415 1.00000
  O7 O 0.71969 0.13131 0.92699 1.00000
  O8 O 0.48624 0.70507 0.50342 1.00000
  O9 O 0.29655 0.32621 0.12463 1.00000
  O10 O 0.07475 0.92623 0.72209 1.00000
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