Navigation

HEAS Data Platform · Materials Science Database

Ni2Pt(AuO3)2

Alexandria ALEX

Alex-ID: agm034505818 · Space group: C2/m (#12)

Basic Information

Formula
Ni2Pt(AuO3)2
Alex-ID
agm034505818
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.24
ų
Cell a
5.3027
Å
Cell b
5.3027
Å
Cell c
6.3107
Å
α angle
83.03
°
β angle
96.97
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Pt(AuO3)2
Ni
2.00 · 18.2%
Pt
1.00 · 9.1%
Au
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.7183
eV/atom
Corrected total energy
-61.8608
eV
Raw total energy
-53.3190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
3.9180
Total magnetisation
2.5720
μB

Additional Information

Prototype ID

AB2C2D6_260_spg166

Decomposition

NiAuO2 PtO2

Computed at

2025-02-28 03:53:43

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: agm034505818).

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 agm034505818
data_agm034505818
_cell_length_a     5.30274
_cell_length_b     5.30274
_cell_length_c     6.31071
_cell_angle_alpha  83.03404
_cell_angle_beta   96.96596
_cell_angle_gamma  60.09492
_cell_volume       149.24397
_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 0.66327 0.66327 0.00000 1.00000
  Ni2 Ni 0.33673 0.33673 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.16220 0.16220 0.50000 1.00000
  Au2 Au 0.83780 0.83780 0.50000 1.00000
  O1 O 0.62833 0.37167 0.84501 1.00000
  O2 O 0.27759 0.05822 0.83028 1.00000
  O3 O 0.37167 0.62833 0.15499 1.00000
  O4 O 0.94178 0.72241 0.83028 1.00000
  O5 O 0.72241 0.94178 0.16972 1.00000
  O6 O 0.05822 0.27759 0.16972 1.00000
Get direct link