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Sr4NiRhO8

Alexandria ALEX

Alex-ID: agm010616636 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr4NiRhO8
Alex-ID
agm010616636
Elements
4
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.06
ų
Cell a
6.8844
Å
Cell b
6.8844
Å
Cell c
15.7847
Å
α angle
73.35
°
β angle
73.35
°
γ angle
32.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4NiRhO8
Sr
8.00 · 28.6%
Ni
2.00 · 7.1%
Rh
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-2.2520
eV/atom
Corrected total energy
-182.1751
eV
Raw total energy
-166.6105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
10.0548
Total magnetisation
4.9520
μB

Additional Information

Prototype ID

ABC4D8_609_spg12

Decomposition

Sr4NiRhO8

Computed at

2024-08-24 23:54:43.622064

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: agm010616636).

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 agm010616636
data_agm010616636
_cell_length_a     6.88441
_cell_length_b     6.88441
_cell_length_c     15.78469
_cell_angle_alpha  73.35247
_cell_angle_beta   73.35247
_cell_angle_gamma  32.92465
_cell_volume       388.06107
_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 0.35316 0.35316 0.53795 1.00000
  Sr2 Sr 0.35719 0.35719 0.27534 1.00000
  Sr3 Sr 0.64684 0.64684 0.46205 1.00000
  Sr4 Sr 0.64281 0.64281 0.72466 1.00000
  Sr5 Sr 0.36118 0.36118 0.03338 1.00000
  Sr6 Sr 0.35555 0.35555 0.79662 1.00000
  Sr7 Sr 0.64445 0.64445 0.20338 1.00000
  Sr8 Sr 0.63882 0.63882 0.96662 1.00000
  Ni1 Ni 0.00020 0.00020 0.87814 1.00000
  Ni2 Ni 0.99980 0.99980 0.12186 1.00000
  Rh1 Rh 0.99986 0.99986 0.62704 1.00000
  Rh2 Rh 0.00014 0.00014 0.37296 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.99928 0.99928 0.25134 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.00072 0.00072 0.74866 1.00000
  O5 O 0.16175 0.16175 0.58296 1.00000
  O6 O 0.16166 0.16166 0.33493 1.00000
  O7 O 0.15839 0.15839 0.08654 1.00000
  O8 O 0.15889 0.15889 0.83515 1.00000
  O9 O 0.50069 0.50069 0.62263 1.00000
  O10 O 0.49931 0.49931 0.37737 1.00000
  O11 O 0.49998 0.49998 0.12484 1.00000
  O12 O 0.50002 0.50002 0.87516 1.00000
  O13 O 0.83825 0.83825 0.41704 1.00000
  O14 O 0.84111 0.84111 0.16485 1.00000
  O15 O 0.84161 0.84161 0.91346 1.00000
  O16 O 0.83834 0.83834 0.66507 1.00000
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