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Na5Mg2Pt2RhO10

Alexandria ALEX

Alex-ID: agm010771606 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na5Mg2Pt2RhO10
Alex-ID
agm010771606
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.84
ų
Cell a
5.4010
Å
Cell b
6.4423
Å
Cell c
7.1678
Å
α angle
105.03
°
β angle
97.19
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Mg2Pt2RhO10
Na
5.00 · 25.0%
Mg
2.00 · 10.0%
Pt
2.00 · 10.0%
Rh
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8207
eV/atom
Corrected total energy
-115.3076
eV
Raw total energy
-108.2847
eV

Electronic Structure

Indirect band gap
1.4304
eV
Direct band gap
1.4304
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0079
μB

Additional Information

Prototype ID

AB2C2D5E10_2_spg1

Decomposition

Na5Mg2Pt2RhO10

Computed at

2025-01-21 07:01:44

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: agm010771606).

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 agm010771606
data_agm010771606
_cell_length_a     5.40096
_cell_length_b     6.44228
_cell_length_c     7.16779
_cell_angle_alpha  105.03429
_cell_angle_beta   97.18680
_cell_angle_gamma  106.30986
_cell_volume       225.83676
_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 0.20099 0.90022 0.39833 1.00000
  Na2 Na 0.00031 0.49882 0.99675 1.00000
  Na3 Na 0.80103 0.09938 0.60235 1.00000
  Na4 Na 0.60194 0.70312 0.20103 1.00000
  Na5 Na 0.39453 0.29827 0.80170 1.00000
  Mg1 Mg 0.20301 0.40566 0.40527 1.00000
  Mg2 Mg 0.39726 0.79429 0.79443 1.00000
  Pt1 Pt 0.59986 0.19947 0.20008 1.00000
  Pt2 Pt 0.80038 0.60064 0.60069 1.00000
  Rh1 Rh 0.99985 0.00009 0.99952 1.00000
  O1 O 0.51343 0.28025 0.48183 1.00000
  O2 O 0.30994 0.88519 0.08454 1.00000
  O3 O 0.09974 0.47448 0.68372 1.00000
  O4 O 0.90292 0.07822 0.27663 1.00000
  O5 O 0.71176 0.67633 0.87686 1.00000
  O6 O 0.88688 0.52126 0.32017 1.00000
  O7 O 0.69326 0.12421 0.92606 1.00000
  O8 O 0.50053 0.72578 0.51647 1.00000
  O9 O 0.29629 0.31765 0.11776 1.00000
  O10 O 0.08611 0.91666 0.71582 1.00000
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