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Na5Mg2Rh3O10

Alexandria ALEX

Alex-ID: agm010769979 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na5Mg2Rh3O10
Alex-ID
agm010769979
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
222.02
ų
Cell a
5.3371
Å
Cell b
6.4439
Å
Cell c
7.1520
Å
α angle
105.73
°
β angle
97.04
°
γ angle
106.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Mg2Rh3O10
Na
5.00 · 25.0%
Mg
2.00 · 10.0%
Rh
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8574
eV/atom
Corrected total energy
-118.5679
eV
Raw total energy
-111.5450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
11.6563
Total magnetisation
2.1026
μB

Additional Information

Prototype ID

A2B3C5D10_43_spg2

Decomposition

Na5Mg2Rh3O10

Computed at

2025-02-27 16:41:47

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: agm010769979).

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 agm010769979
data_agm010769979
_cell_length_a     5.33712
_cell_length_b     6.44393
_cell_length_c     7.15198
_cell_angle_alpha  105.72519
_cell_angle_beta   97.03931
_cell_angle_gamma  106.23834
_cell_volume       222.02306
_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 0.90056 0.79905 0.30072 1.00000
  Na2 Na 0.70078 0.39982 0.89895 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Na4 Na 0.29922 0.60018 0.10105 1.00000
  Na5 Na 0.09944 0.20095 0.69928 1.00000
  Mg1 Mg 0.90176 0.30361 0.30336 1.00000
  Mg2 Mg 0.09824 0.69639 0.69664 1.00000
  Rh1 Rh 0.70085 0.90120 0.90072 1.00000
  Rh2 Rh 0.29915 0.09880 0.09928 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.21456 0.17950 0.38111 1.00000
  O2 O 0.00620 0.78224 0.98581 1.00000
  O3 O 0.79697 0.37631 0.58225 1.00000
  O4 O 0.60254 0.97419 0.17550 1.00000
  O5 O 0.41575 0.57943 0.78021 1.00000
  O6 O 0.58425 0.42057 0.21979 1.00000
  O7 O 0.39746 0.02581 0.82450 1.00000
  O8 O 0.20303 0.62369 0.41775 1.00000
  O9 O 0.99380 0.21776 0.01419 1.00000
  O10 O 0.78544 0.82050 0.61889 1.00000
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