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Na2CrNiRuO6

Alexandria ALEX

Alex-ID: agm010897159 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Na2CrNiRuO6
Alex-ID
agm010897159
Elements
5
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.88
ų
Cell a
8.0213
Å
Cell b
8.0213
Å
Cell c
6.1199
Å
α angle
68.03
°
β angle
68.03
°
γ angle
21.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CrNiRuO6
Na
2.00 · 18.2%
Cr
1.00 · 9.1%
Ni
1.00 · 9.1%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.6507
eV/atom
Corrected total energy
-75.2281
eV
Raw total energy
-66.8374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
3.0246
Total magnetisation
3.7032
μB

Additional Information

Prototype ID

ABCD2E6_12_spg8

Decomposition

NiO Na2RuO4 NaCrO2 RuO2

Computed at

2024-05-15 05:59:51.212106

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: agm010897159).

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 agm010897159
data_agm010897159
_cell_length_a     8.02130
_cell_length_b     8.02130
_cell_length_c     6.11987
_cell_angle_alpha  68.03365
_cell_angle_beta   68.03365
_cell_angle_gamma  21.57433
_cell_volume       133.88043
_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
  Na1 Na 0.54094 0.54094 0.40062 1.00000
  Na2 Na 0.81062 0.81062 0.89322 1.00000
  Cr1 Cr 0.66144 0.66144 0.67143 1.00000
  Ni1 Ni 0.00377 0.00377 0.98020 1.00000
  Ru1 Ru 0.33657 0.33657 0.34927 1.00000
  O1 O 0.58172 0.58172 0.00580 1.00000
  O2 O 0.91451 0.91451 0.39158 1.00000
  O3 O 0.24991 0.24991 0.69093 1.00000
  O4 O 0.75563 0.75563 0.31761 1.00000
  O5 O 0.08743 0.08743 0.62282 1.00000
  O6 O 0.40896 0.40896 0.00985 1.00000
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