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Li3Ni2PtO6

Alexandria ALEX

Alex-ID: agm034386951 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li3Ni2PtO6
Alex-ID
agm034386951
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.24
ų
Cell a
6.6571
Å
Cell b
6.6571
Å
Cell c
5.9403
Å
α angle
78.13
°
β angle
101.87
°
γ angle
153.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni2PtO6
Li
3.00 · 25.0%
Ni
2.00 · 16.7%
Pt
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.4304
eV/atom
Corrected total energy
-70.3117
eV
Raw total energy
-61.7700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
4.2030
Total magnetisation
3.0038
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Li3Ni2PtO6

Computed at

2024-12-22 02:34:39

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: agm034386951).

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 agm034386951
data_agm034386951
_cell_length_a     6.65709
_cell_length_b     6.65709
_cell_length_c     5.94032
_cell_angle_alpha  78.13048
_cell_angle_beta   101.86952
_cell_angle_gamma  153.89271
_cell_volume       113.23539
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.17061 0.82939 0.32248 1.00000
  Li3 Li 0.82939 0.17061 0.67752 1.00000
  Ni1 Ni 0.17080 0.82920 0.84490 1.00000
  Ni2 Ni 0.82920 0.17080 0.15510 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  O1 O 0.65994 0.34006 0.60001 1.00000
  O2 O 0.33437 0.66563 0.92922 1.00000
  O3 O 0.34006 0.65994 0.39999 1.00000
  O4 O 0.00043 0.99957 0.26870 1.00000
  O5 O 0.99957 0.00043 0.73130 1.00000
  O6 O 0.66563 0.33437 0.07078 1.00000
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