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Sr6Ni(RhO6)2

Alexandria ALEX

Alex-ID: agm020278499 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr6Ni(RhO6)2
Alex-ID
agm020278499
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.29
ų
Cell a
8.8366
Å
Cell b
8.8366
Å
Cell c
6.9373
Å
α angle
67.54
°
β angle
67.54
°
γ angle
36.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Ni(RhO6)2
Sr
6.00 · 28.6%
Ni
1.00 · 4.8%
Rh
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3155
eV/atom
Corrected total energy
-138.7487
eV
Raw total energy
-128.1572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.3113
Total magnetisation
6.1252
μB

Additional Information

Prototype ID

AB2C6D12_11_spg12

Decomposition

Sr6Ni(RhO6)2

Computed at

2024-09-30 20:53:57.735503

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: agm020278499).

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 agm020278499
data_agm020278499
_cell_length_a     8.83656
_cell_length_b     8.83656
_cell_length_c     6.93725
_cell_angle_alpha  67.53934
_cell_angle_beta   67.53934
_cell_angle_gamma  36.83981
_cell_volume       297.29256
_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
  Sr1 Sr 0.79168 0.79168 0.28975 1.00000
  Sr2 Sr 0.11300 0.11300 0.29057 1.00000
  Sr3 Sr 0.45192 0.45192 0.28586 1.00000
  Sr4 Sr 0.20832 0.20832 0.71025 1.00000
  Sr5 Sr 0.54808 0.54808 0.71414 1.00000
  Sr6 Sr 0.88700 0.88700 0.70943 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33348 0.33348 0.99917 1.00000
  Rh2 Rh 0.66652 0.66652 0.00083 1.00000
  O1 O 0.71982 0.71982 0.67760 1.00000
  O2 O 0.05562 0.05562 0.67107 1.00000
  O3 O 0.38708 0.38708 0.67799 1.00000
  O4 O 0.28018 0.28018 0.32240 1.00000
  O5 O 0.61292 0.61292 0.32201 1.00000
  O6 O 0.94438 0.94438 0.32893 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.82860 0.34194 0.00011 1.00000
  O9 O 0.17140 0.65806 0.99989 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.34194 0.82860 0.00011 1.00000
  O12 O 0.65806 0.17140 0.99989 1.00000
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