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Ac2NiRuO6

Alexandria ALEX

Alex-ID: agm004934151 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac2NiRuO6
Alex-ID
agm004934151
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
263.51
ų
Cell a
5.7250
Å
Cell b
5.7054
Å
Cell c
8.0675
Å
α angle
90.00
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NiRuO6
Ac
4.00 · 20.0%
Ni
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-2.5463
eV/atom
Corrected total energy
-156.9779
eV
Raw total energy
-144.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
9.8133
Total magnetisation
8.0006
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

NiO Ac5(RuO6)2 Ac4Ru6O19 Ni

Computed at

2022-07-31 00:02:17.464203

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: agm004934151).

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 agm004934151
data_agm004934151
_cell_length_a     5.72500
_cell_length_b     5.70540
_cell_length_c     8.06752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.02506
_cell_angle_gamma  90.00000
_cell_volume       263.51314
_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
  Ac1 Ac 0.00521 0.96772 0.25016 1.00000
  Ac2 Ac 0.50521 0.53228 0.75016 1.00000
  Ac3 Ac 0.99479 0.03228 0.74984 1.00000
  Ac4 Ac 0.49479 0.46772 0.24984 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  O1 O 0.27811 0.71499 0.03509 1.00000
  O2 O 0.77811 0.78501 0.53509 1.00000
  O3 O 0.72189 0.28501 0.96491 1.00000
  O4 O 0.22189 0.21499 0.46491 1.00000
  O5 O 0.28531 0.72168 0.46318 1.00000
  O6 O 0.78531 0.77832 0.96318 1.00000
  O7 O 0.71469 0.27832 0.53682 1.00000
  O8 O 0.21469 0.22168 0.03682 1.00000
  O9 O 0.93309 0.50737 0.24699 1.00000
  O10 O 0.43309 0.99263 0.74699 1.00000
  O11 O 0.06691 0.49263 0.75301 1.00000
  O12 O 0.56691 0.00737 0.25301 1.00000
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