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Sm2NiRuO6

Alexandria ALEX

Alex-ID: agm005231789 · Space group: P2_1/c (#14)

Basic Information

Formula
Sm2NiRuO6
Alex-ID
agm005231789
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
241.73
ų
Cell a
5.8059
Å
Cell b
5.3803
Å
Cell c
9.4074
Å
α angle
55.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2NiRuO6
Sm
4.00 · 20.0%
Ni
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-2.5466
eV/atom
Corrected total energy
-159.4433
eV
Raw total energy
-146.6878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
9.7167
Total magnetisation
8.0047
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

NiO Sm5(RuO6)2 Ni RuO2

Computed at

2023-05-08 12:09:08.692115

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: agm005231789).

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 agm005231789
data_agm005231789
_cell_length_a     5.80586
_cell_length_b     5.38029
_cell_length_c     9.40742
_cell_angle_alpha  55.34461
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.72666
_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
  Sm1 Sm 0.57338 0.77233 0.25073 1.00000
  Sm2 Sm 0.42662 0.22767 0.74927 1.00000
  Sm3 Sm 0.07338 0.22767 0.24927 1.00000
  Sm4 Sm 0.92662 0.77233 0.75073 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  O1 O 0.96447 0.64501 0.24624 1.00000
  O2 O 0.03553 0.35499 0.75376 1.00000
  O3 O 0.46447 0.35499 0.25376 1.00000
  O4 O 0.53553 0.64501 0.74624 1.00000
  O5 O 0.29952 0.12962 0.05587 1.00000
  O6 O 0.70048 0.87038 0.94413 1.00000
  O7 O 0.79952 0.87038 0.44413 1.00000
  O8 O 0.20048 0.12962 0.55587 1.00000
  O9 O 0.80649 0.25318 0.05319 1.00000
  O10 O 0.19351 0.74682 0.94681 1.00000
  O11 O 0.30649 0.74682 0.44681 1.00000
  O12 O 0.69351 0.25318 0.55319 1.00000
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