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Na3MnPtRhO6

Alexandria ALEX

Alex-ID: agm010954221 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Na3MnPtRhO6
Alex-ID
agm010954221
Elements
5
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
140.47
ų
Cell a
8.4291
Å
Cell b
8.4291
Å
Cell c
5.6367
Å
α angle
70.86
°
β angle
109.14
°
γ angle
158.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MnPtRhO6
Na
3.00 · 25.0%
Mn
1.00 · 8.3%
Pt
1.00 · 8.3%
Rh
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-1.5476
eV/atom
Corrected total energy
-74.8869
eV
Raw total energy
-68.9923
eV

Electronic Structure

Indirect band gap
0.2107
eV
Direct band gap
0.4642
eV
DOS at Fermi level
1.3494
Total magnetisation
4.9711
μB

Additional Information

Prototype ID

ABCD3E6_14_spg8

Decomposition

Na2PtO3 Na4(RhO2)5 Na(RhO2)2 NaMnO2 Pt

Computed at

2025-04-01 10:17:31

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: agm010954221).

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 agm010954221
data_agm010954221
_cell_length_a     8.42906
_cell_length_b     8.42906
_cell_length_c     5.63672
_cell_angle_alpha  70.86056
_cell_angle_beta   109.13944
_cell_angle_gamma  158.15389
_cell_volume       140.47205
_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 0.66573 0.33427 0.99216 1.00000
  Na2 Na 0.00399 0.99601 0.00365 1.00000
  Na3 Na 0.33214 0.66786 0.00336 1.00000
  Mn1 Mn 0.50368 0.49632 0.49870 1.00000
  Pt1 Pt 0.83249 0.16751 0.50197 1.00000
  Rh1 Rh 0.16548 0.83452 0.49824 1.00000
  O1 O 0.08429 0.91571 0.71243 1.00000
  O2 O 0.40332 0.59668 0.70254 1.00000
  O3 O 0.74385 0.25615 0.69593 1.00000
  O4 O 0.91384 0.08616 0.29279 1.00000
  O5 O 0.25785 0.74215 0.30782 1.00000
  O6 O 0.59402 0.40598 0.29040 1.00000
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