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Na5Zn3(PtO5)2

Alexandria ALEX

Alex-ID: agm010769741 · Space group: P-1 (#2)

Basic Information

Formula
Na5Zn3(PtO5)2
Alex-ID
agm010769741
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
228.68
ų
Cell a
5.4745
Å
Cell b
6.4413
Å
Cell c
7.1643
Å
α angle
104.62
°
β angle
97.14
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Zn3(PtO5)2
Na
5.00 · 25.0%
Zn
3.00 · 15.0%
Pt
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.5759
eV/atom
Corrected total energy
-103.7067
eV
Raw total energy
-96.6838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.3120
Total magnetisation
-0.0048
μB

Additional Information

Prototype ID

A2B3C5D10_43_spg2

Decomposition

Na3Zn2PtO6 Na2PtO3 ZnO

Computed at

2024-12-31 13:49:13

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: agm010769741).

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 agm010769741
data_agm010769741
_cell_length_a     5.47445
_cell_length_b     6.44133
_cell_length_c     7.16427
_cell_angle_alpha  104.61520
_cell_angle_beta   97.14249
_cell_angle_gamma  106.78145
_cell_volume       228.68341
_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 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.80658 0.10238 0.60189 1.00000
  Na3 Na 0.59783 0.69874 0.20498 1.00000
  Na4 Na 0.40217 0.30126 0.79502 1.00000
  Na5 Na 0.19342 0.89762 0.39811 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.20063 0.40196 0.40220 1.00000
  Zn3 Zn 0.79937 0.59804 0.59780 1.00000
  Pt1 Pt 0.39946 0.79933 0.79935 1.00000
  Pt2 Pt 0.60054 0.20067 0.20065 1.00000
  O1 O 0.31855 0.87720 0.08130 1.00000
  O2 O 0.12048 0.48536 0.69374 1.00000
  O3 O 0.89060 0.07946 0.28015 1.00000
  O4 O 0.69117 0.68218 0.88157 1.00000
  O5 O 0.51279 0.26615 0.47210 1.00000
  O6 O 0.68145 0.12280 0.91870 1.00000
  O7 O 0.48721 0.73385 0.52790 1.00000
  O8 O 0.30883 0.31782 0.11843 1.00000
  O9 O 0.10940 0.92054 0.71985 1.00000
  O10 O 0.87952 0.51464 0.30626 1.00000
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