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NbCoRhO6

Alexandria ALEX

Alex-ID: agm005102137 · Space group: P4_2nm (#102)

Basic Information

Formula
NbCoRhO6
Alex-ID
agm005102137
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
192.70
ų
Cell a
4.6375
Å
Cell b
4.6375
Å
Cell c
8.9599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCoRhO6
Nb
2.00 · 11.1%
Co
2.00 · 11.1%
Rh
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-1.8673
eV/atom
Corrected total energy
-142.1998
eV
Raw total energy
-130.0243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9119
Total magnetisation
1.9800
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Nb2O5 CoO8 Co3O4 RhO2

Computed at

2022-08-09 08:09:26.904020

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: agm005102137).

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 agm005102137
data_agm005102137
_cell_length_a     4.63752
_cell_length_b     4.63752
_cell_length_c     8.95995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.69759
_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
  Nb1 Nb 0.50000 0.50000 0.15753 1.00000
  Nb2 Nb 0.00000 0.00000 0.65753 1.00000
  Co1 Co 0.50000 0.50000 0.49890 1.00000
  Co2 Co 0.00000 0.00000 0.99890 1.00000
  Rh1 Rh 0.50000 0.50000 0.83629 1.00000
  Rh2 Rh 0.00000 0.00000 0.33629 1.00000
  O1 O 0.21337 0.78663 0.50546 1.00000
  O2 O 0.78663 0.21337 0.50546 1.00000
  O3 O 0.28663 0.28663 0.00546 1.00000
  O4 O 0.71337 0.71337 0.00546 1.00000
  O5 O 0.18924 0.81076 0.16224 1.00000
  O6 O 0.81076 0.18924 0.16224 1.00000
  O7 O 0.31076 0.31076 0.66224 1.00000
  O8 O 0.68924 0.68924 0.66224 1.00000
  O9 O 0.80709 0.19291 0.83594 1.00000
  O10 O 0.19291 0.80709 0.83594 1.00000
  O11 O 0.69291 0.69291 0.33594 1.00000
  O12 O 0.30709 0.30709 0.33594 1.00000
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