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Na2Cu(PtO3)2

Alexandria ALEX

Alex-ID: agm004580552 · Space group: C2/m (#12)

Basic Information

Formula
Na2Cu(PtO3)2
Alex-ID
agm004580552
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.33
ų
Cell a
5.5088
Å
Cell b
5.5088
Å
Cell c
5.6467
Å
α angle
98.27
°
β angle
98.27
°
γ angle
122.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cu(PtO3)2
Na
2.00 · 18.2%
Cu
1.00 · 9.1%
Pt
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.2458
eV/atom
Corrected total energy
-62.4276
eV
Raw total energy
-58.2139
eV

Electronic Structure

Indirect band gap
0.2637
eV
Direct band gap
0.3148
eV
DOS at Fermi level
1.5723
Total magnetisation
1.0027
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na3Pt3O8 Na2PtO3 NaPt3O4 CuO

Computed at

2022-06-24 16:40:45.758046

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: agm004580552).

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 agm004580552
data_agm004580552
_cell_length_a     5.50878
_cell_length_b     5.50878
_cell_length_c     5.64670
_cell_angle_alpha  98.27444
_cell_angle_beta   98.27444
_cell_angle_gamma  122.25176
_cell_volume       138.33442
_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 0.84030 0.15970 0.00000 1.00000
  Na2 Na 0.15970 0.84030 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33494 0.66506 0.50000 1.00000
  Pt2 Pt 0.66506 0.33494 0.50000 1.00000
  O1 O 0.73470 0.73470 0.68003 1.00000
  O2 O 0.05053 0.41119 0.69604 1.00000
  O3 O 0.26530 0.26530 0.31997 1.00000
  O4 O 0.41119 0.05053 0.69604 1.00000
  O5 O 0.94947 0.58881 0.30396 1.00000
  O6 O 0.58881 0.94947 0.30396 1.00000
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