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KNa2PtO2

Alexandria ALEX

Alex-ID: agm002169983 · Space group: Pnnm (#58)

Basic Information

Formula
KNa2PtO2
Alex-ID
agm002169983
Elements
4
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
227.08
ų
Cell a
4.0548
Å
Cell b
5.5020
Å
Cell c
10.1785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2PtO2
Na
4.00 · 33.3%
K
2.00 · 16.7%
O
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-1.2471
eV/atom
Corrected total energy
-54.4543
eV
Raw total energy
-51.6451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
14.0281
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D2_36_spg58

Decomposition

K2PtO2 NaPt2 Na2PtO2 Na2O

Computed at

2018-06-14 18:12:56

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: agm002169983).

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 agm002169983
data_agm002169983
_cell_length_a     4.05480
_cell_length_b     5.50200
_cell_length_c     10.17847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.07644
_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 0.50000 0.93701 0.21963 1.00000
  Na2 Na 0.50000 0.06299 0.78037 1.00000
  Na3 Na 0.00000 0.43701 0.28037 1.00000
  Na4 Na 0.00000 0.56299 0.71963 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 1.00000 1.00000
  O1 O 0.50000 0.73435 0.64532 1.00000
  O2 O 0.00000 0.23435 0.85468 1.00000
  O3 O 0.00000 0.76565 0.14532 1.00000
  O4 O 0.50000 0.26565 0.35468 1.00000
  Pt1 Pt 0.00000 0.00000 1.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
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