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Ni3RuAu3O8

Alexandria ALEX

Alex-ID: agm047897249 · Space group: C2/m (#12)

Basic Information

Formula
Ni3RuAu3O8
Alex-ID
agm047897249
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.88
ų
Cell a
6.0384
Å
Cell b
6.0384
Å
Cell c
7.0872
Å
α angle
64.50
°
β angle
64.50
°
γ angle
61.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3RuAu3O8
Ni
3.00 · 20.0%
Ru
1.00 · 6.7%
Au
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.8053
eV/atom
Corrected total energy
-88.2053
eV
Raw total energy
-76.0950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
6.8232
Total magnetisation
3.9823
μB

Additional Information

Prototype ID

AB3C3D8_34_spg12

Decomposition

Ni(RuO3)2 NiAuO2 Au

Computed at

2024-10-31 19:27:43.672861

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: agm047897249).

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 agm047897249
data_agm047897249
_cell_length_a     6.03837
_cell_length_b     6.03837
_cell_length_c     7.08724
_cell_angle_alpha  64.50061
_cell_angle_beta   64.50061
_cell_angle_gamma  61.06517
_cell_volume       195.88276
_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 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  O1 O 0.11049 0.11049 0.66690 1.00000
  O2 O 0.88951 0.88951 0.33310 1.00000
  O3 O 0.60205 0.60205 0.65559 1.00000
  O4 O 0.39795 0.39795 0.34441 1.00000
  O5 O 0.11749 0.60899 0.67167 1.00000
  O6 O 0.88251 0.39101 0.32833 1.00000
  O7 O 0.60899 0.11749 0.67167 1.00000
  O8 O 0.39101 0.88251 0.32833 1.00000
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