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NiPtO4

Alexandria ALEX

Alex-ID: agm003753085 · Space group: C2/c (#15)

Basic Information

Formula
NiPtO4
Alex-ID
agm003753085
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
151.84
ų
Cell a
5.3530
Å
Cell b
5.3515
Å
Cell c
7.4657
Å
α angle
121.20
°
β angle
121.20
°
γ angle
63.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPtO4
Ni
2.00 · 16.7%
Pt
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1847
eV/atom
Formation energy
-0.6785
eV/atom
Corrected total energy
-71.5512
eV
Raw total energy
-61.6049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
6.4525
Total magnetisation
0.1099
μB

Additional Information

Prototype ID

ABC4_939_spg15

Decomposition

Ni2PtO4 PtO4

Computed at

2022-04-18 19:55:19.223680

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: agm003753085).

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 agm003753085
data_agm003753085
_cell_length_a     5.35304
_cell_length_b     5.35149
_cell_length_c     7.46569
_cell_angle_alpha  121.19691
_cell_angle_beta   121.20078
_cell_angle_gamma  63.56966
_cell_volume       151.84377
_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
  Ni1 Ni 0.43287 0.68287 0.36575 1.00000
  Ni2 Ni 0.56713 0.31713 0.63425 1.00000
  Pt1 Pt 0.31342 0.06342 0.12684 1.00000
  Pt2 Pt 0.68658 0.93658 0.87316 1.00000
  O1 O 0.91034 0.16048 0.88481 1.00000
  O2 O 0.76646 0.55709 0.62962 1.00000
  O3 O 0.47448 0.72434 0.88481 1.00000
  O4 O 0.36317 0.07254 0.62962 1.00000
  O5 O 0.63683 0.92746 0.37038 1.00000
  O6 O 0.52552 0.27566 0.11519 1.00000
  O7 O 0.23354 0.44291 0.37038 1.00000
  O8 O 0.08966 0.83952 0.11519 1.00000
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