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Nd2AgRh3O8

Alexandria ALEX

Alex-ID: agm004670366 · Space group: R3m (#160)

Basic Information

Formula
Nd2AgRh3O8
Alex-ID
agm004670366
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
197.21
ų
Cell a
6.5788
Å
Cell b
6.5788
Å
Cell c
6.4892
Å
α angle
59.54
°
β angle
59.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AgRh3O8
Nd
2.00 · 14.3%
Ag
1.00 · 7.1%
Rh
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
-1.8754
eV/atom
Corrected total energy
-100.3713
eV
Raw total energy
-94.7530
eV

Electronic Structure

Indirect band gap
0.5516
eV
Direct band gap
0.5683
eV
DOS at Fermi level
0.0185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

NdRhO3 Ag RhO2

Computed at

2022-06-23 09:35:11.274960

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: agm004670366).

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 agm004670366
data_agm004670366
_cell_length_a     6.57876
_cell_length_b     6.57876
_cell_length_c     6.48920
_cell_angle_alpha  59.54174
_cell_angle_beta   59.54174
_cell_angle_gamma  59.99943
_cell_volume       197.20569
_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
  Nd1 Nd 0.11308 0.11308 0.66076 1.00000
  Nd2 Nd 0.50724 0.50724 0.47826 1.00000
  Ag1 Ag 0.86844 0.86845 0.39467 1.00000
  Rh1 Rh 0.50007 0.99770 0.00216 1.00000
  Rh2 Rh 0.99770 0.50007 0.00216 1.00000
  Rh3 Rh 0.50007 0.50007 0.00216 1.00000
  O1 O 0.26891 0.26891 0.19325 1.00000
  O2 O 0.72605 0.72605 0.82185 1.00000
  O3 O 0.25073 0.25073 0.79826 1.00000
  O4 O 0.70028 0.25073 0.79826 1.00000
  O5 O 0.25073 0.70028 0.79826 1.00000
  O6 O 0.75837 0.29264 0.19063 1.00000
  O7 O 0.29264 0.75837 0.19063 1.00000
  O8 O 0.75836 0.75836 0.19064 1.00000
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