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NaPtIO6

Alexandria ALEX

Alex-ID: agm002175010 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
NaPtIO6
Alex-ID
agm002175010
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
124.52
ų
Cell a
5.2418
Å
Cell b
5.2418
Å
Cell c
5.2331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPtIO6
I
1.00 · 11.1%
Na
1.00 · 11.1%
O
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1419
eV/atom
Corrected total energy
-48.9361
eV
Raw total energy
-44.7224
eV

Electronic Structure

Indirect band gap
1.7278
eV
Direct band gap
2.0063
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

NaPtIO6

Computed at

2018-06-09 04:06:36

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: agm002175010).

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 agm002175010
data_agm002175010
_cell_length_a     5.24180
_cell_length_b     5.24180
_cell_length_c     5.23308
_cell_angle_alpha  89.99923
_cell_angle_beta   90.00050
_cell_angle_gamma  59.99923
_cell_volume       124.52187
_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
  I1 I 0.66667 0.66667 0.50000 1.00000
  Na1 Na 0.00000 0.00000 1.00000 1.00000
  O1 O 0.64036 0.37263 0.29382 1.00000
  O2 O 0.98703 0.37262 0.70618 1.00000
  O3 O 0.37263 0.64036 0.70618 1.00000
  O4 O 0.64036 0.98702 0.70618 1.00000
  O5 O 0.37262 0.98704 0.29382 1.00000
  O6 O 0.98702 0.64037 0.29382 1.00000
  Pt1 Pt 0.33334 0.33334 0.50000 1.00000
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