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HEAS Data Platform · Materials Science Database

Ni3Rh3O8

Alexandria ALEX

Alex-ID: agm071345331 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Ni3Rh3O8
Alex-ID
agm071345331
Elements
3
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
629.62
ų
Cell a
8.5709
Å
Cell b
8.5709
Å
Cell c
8.5709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Rh3O8
Ni
12.00 · 21.4%
Rh
12.00 · 21.4%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.9942
eV/atom
Corrected total energy
-371.9595
eV
Raw total energy
-323.5182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.8409
Total magnetisation
23.5742
μB

Additional Information

Prototype ID

A3B3C8_12_spg212

Decomposition

RhO2 Ni NiO

Computed at

2024-09-10 11:01:34.629348

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: agm071345331).

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 agm071345331
data_agm071345331
_cell_length_a     8.57089
_cell_length_b     8.57089
_cell_length_c     8.57089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       629.61974
_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
  Ni1 Ni 0.24638 0.74638 0.75362 1.00000
  Ni2 Ni 0.75362 0.24638 0.74638 1.00000
  Ni3 Ni 0.74638 0.75362 0.24638 1.00000
  Ni4 Ni 0.25362 0.25362 0.25362 1.00000
  Ni5 Ni 0.50362 0.00362 0.49638 1.00000
  Ni6 Ni 0.00362 0.49638 0.50362 1.00000
  Ni7 Ni 0.49638 0.50362 0.00362 1.00000
  Ni8 Ni 0.99638 0.99638 0.99638 1.00000
  Ni9 Ni 0.87500 0.37500 0.12500 1.00000
  Ni10 Ni 0.12500 0.87500 0.37500 1.00000
  Ni11 Ni 0.37500 0.12500 0.87500 1.00000
  Ni12 Ni 0.62500 0.62500 0.62500 1.00000
  Rh1 Rh 0.13160 0.11840 0.62500 1.00000
  Rh2 Rh 0.86840 0.61840 0.87500 1.00000
  Rh3 Rh 0.61840 0.87500 0.86840 1.00000
  Rh4 Rh 0.38160 0.37500 0.63160 1.00000
  Rh5 Rh 0.37500 0.63160 0.38160 1.00000
  Rh6 Rh 0.62500 0.13160 0.11840 1.00000
  Rh7 Rh 0.63160 0.38160 0.37500 1.00000
  Rh8 Rh 0.36840 0.88160 0.12500 1.00000
  Rh9 Rh 0.11840 0.62500 0.13160 1.00000
  Rh10 Rh 0.88160 0.12500 0.36840 1.00000
  Rh11 Rh 0.87500 0.86840 0.61840 1.00000
  Rh12 Rh 0.12500 0.36840 0.88160 1.00000
  O1 O 0.38217 0.61523 0.61895 1.00000
  O2 O 0.61783 0.11523 0.88105 1.00000
  O3 O 0.11523 0.88105 0.61783 1.00000
  O4 O 0.88477 0.38105 0.88217 1.00000
  O5 O 0.38105 0.88217 0.88477 1.00000
  O6 O 0.61895 0.38217 0.61523 1.00000
  O7 O 0.88217 0.88477 0.38105 1.00000
  O8 O 0.11783 0.38477 0.11895 1.00000
  O9 O 0.61523 0.61895 0.38217 1.00000
  O10 O 0.38477 0.11895 0.11783 1.00000
  O11 O 0.88105 0.61783 0.11523 1.00000
  O12 O 0.11895 0.11783 0.38477 1.00000
  O13 O 0.63477 0.86783 0.63105 1.00000
  O14 O 0.13477 0.63217 0.36895 1.00000
  O15 O 0.36523 0.36783 0.86895 1.00000
  O16 O 0.86523 0.13217 0.13105 1.00000
  O17 O 0.63217 0.36895 0.13477 1.00000
  O18 O 0.36783 0.86895 0.36523 1.00000
  O19 O 0.86783 0.63105 0.63477 1.00000
  O20 O 0.13217 0.13105 0.86523 1.00000
  O21 O 0.36895 0.13477 0.63217 1.00000
  O22 O 0.86895 0.36523 0.36783 1.00000
  O23 O 0.63105 0.63477 0.86783 1.00000
  O24 O 0.13105 0.86523 0.13217 1.00000
  O25 O 0.64117 0.14117 0.35883 1.00000
  O26 O 0.35883 0.64117 0.14117 1.00000
  O27 O 0.14117 0.35883 0.64117 1.00000
  O28 O 0.85883 0.85883 0.85883 1.00000
  O29 O 0.10883 0.60883 0.89117 1.00000
  O30 O 0.60883 0.89117 0.10883 1.00000
  O31 O 0.89117 0.10883 0.60883 1.00000
  O32 O 0.39117 0.39117 0.39117 1.00000
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