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Na3CuNiPtO6

Alexandria ALEX

Alex-ID: agm010956786 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na3CuNiPtO6
Alex-ID
agm010956786
Elements
5
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
131.70
ų
Cell a
5.3706
Å
Cell b
5.3706
Å
Cell c
5.5689
Å
α angle
80.75
°
β angle
99.25
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CuNiPtO6
Na
3.00 · 25.0%
Cu
1.00 · 8.3%
Ni
1.00 · 8.3%
Pt
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.3349
eV/atom
Corrected total energy
-65.7567
eV
Raw total energy
-59.3790
eV

Electronic Structure

Indirect band gap
0.3572
eV
Direct band gap
0.4406
eV
DOS at Fermi level
-0.0319
Total magnetisation
3.9956
μB

Additional Information

Prototype ID

ABCD3E6_10_spg5

Decomposition

NaCuO2 Na5Ni3(PtO5)2 NaCu3O4 Na2PtO3

Computed at

2024-12-23 04:13:08

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: agm010956786).

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 agm010956786
data_agm010956786
_cell_length_a     5.37057
_cell_length_b     5.37057
_cell_length_c     5.56887
_cell_angle_alpha  80.75278
_cell_angle_beta   99.24722
_cell_angle_gamma  59.98243
_cell_volume       131.69637
_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 0.83039 0.83039 0.50000 1.00000
  Na2 Na 0.50018 0.50018 0.50000 1.00000
  Na3 Na 0.16947 0.16947 0.50000 1.00000
  Cu1 Cu 0.33365 0.33365 0.00000 1.00000
  Ni1 Ni 0.66661 0.66661 0.00000 1.00000
  Pt1 Pt 0.00001 0.00001 0.00000 1.00000
  O1 O 0.25742 0.73731 0.79865 1.00000
  O2 O 0.93800 0.39176 0.79846 1.00000
  O3 O 0.60295 0.07243 0.79921 1.00000
  O4 O 0.39176 0.93800 0.20154 1.00000
  O5 O 0.07243 0.60295 0.20079 1.00000
  O6 O 0.73731 0.25742 0.20135 1.00000
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