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Na4ZnPt(RhO4)2

Alexandria ALEX

Alex-ID: agm010283553 · Space group: Cm (#8)

Basic Information

Formula
Na4ZnPt(RhO4)2
Alex-ID
agm010283553
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
182.98
ų
Cell a
5.5401
Å
Cell b
5.5401
Å
Cell c
11.0425
Å
α angle
80.88
°
β angle
99.12
°
γ angle
146.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4ZnPt(RhO4)2
Na
4.00 · 25.0%
Zn
1.00 · 6.3%
Pt
1.00 · 6.3%
Rh
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.4913
eV/atom
Corrected total energy
-90.8721
eV
Raw total energy
-85.2538
eV

Electronic Structure

Indirect band gap
0.4249
eV
Direct band gap
0.6206
eV
DOS at Fermi level
0.0673
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

NaRhO2 Na3ZnPtRhO6

Computed at

2025-03-09 03:47:51

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: agm010283553).

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 agm010283553
data_agm010283553
_cell_length_a     5.54013
_cell_length_b     5.54013
_cell_length_c     11.04255
_cell_angle_alpha  80.87584
_cell_angle_beta   99.12416
_cell_angle_gamma  146.80896
_cell_volume       182.98323
_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 0.99929 0.00071 0.00490 1.00000
  Na2 Na 0.50249 0.49751 0.75629 1.00000
  Na3 Na 0.99712 0.00288 0.48871 1.00000
  Na4 Na 0.49926 0.50074 0.24840 1.00000
  Zn1 Zn 0.24967 0.75033 0.36551 1.00000
  Pt1 Pt 0.75201 0.24799 0.62588 1.00000
  Rh1 Rh 0.74834 0.25166 0.12589 1.00000
  Rh2 Rh 0.24942 0.75058 0.87723 1.00000
  O1 O 0.85030 0.14970 0.80908 1.00000
  O2 O 0.35350 0.64650 0.57182 1.00000
  O3 O 0.85395 0.14605 0.30296 1.00000
  O4 O 0.34569 0.65431 0.05518 1.00000
  O5 O 0.65076 0.34924 0.45259 1.00000
  O6 O 0.14623 0.85377 0.18535 1.00000
  O7 O 0.64996 0.35004 0.94081 1.00000
  O8 O 0.15278 0.84722 0.68940 1.00000
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