Navigation

HEAS Data Platform · Materials Science Database

Ni(RuO3)2

Alexandria ALEX

Alex-ID: agm017297825 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Ni(RuO3)2
Alex-ID
agm017297825
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
193.09
ų
Cell a
4.5787
Å
Cell b
4.5787
Å
Cell c
9.2100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(RuO3)2
Ni
2.00 · 11.1%
Ru
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2904
eV/atom
Corrected total energy
-131.3975
eV
Raw total energy
-118.6420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0884
Total magnetisation
2.2442
μB

Additional Information

Prototype ID

AB2C6_420_spg14

Decomposition

Ni(RuO3)2

Computed at

2024-12-05 23:53:58

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: agm017297825).

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 agm017297825
data_agm017297825
_cell_length_a     4.57872
_cell_length_b     4.57872
_cell_length_c     9.21000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.08505
_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 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.33087 1.00000
  Ru2 Ru 0.00000 0.00000 0.66913 1.00000
  Ru3 Ru 0.50000 0.50000 0.16913 1.00000
  Ru4 Ru 0.50000 0.50000 0.83087 1.00000
  O1 O 0.20237 0.20237 0.17324 1.00000
  O2 O 0.20237 0.20237 0.82676 1.00000
  O3 O 0.18671 0.18671 0.50000 1.00000
  O4 O 0.31329 0.68671 0.00000 1.00000
  O5 O 0.29763 0.70237 0.32676 1.00000
  O6 O 0.29763 0.70237 0.67324 1.00000
  O7 O 0.70237 0.29763 0.32676 1.00000
  O8 O 0.70237 0.29763 0.67324 1.00000
  O9 O 0.68671 0.31329 0.00000 1.00000
  O10 O 0.81329 0.81329 0.50000 1.00000
  O11 O 0.79763 0.79763 0.17324 1.00000
  O12 O 0.79763 0.79763 0.82676 1.00000
Get direct link