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Nd8Ag6Rh

Alexandria ALEX

Alex-ID: agm072856941 · Space group: R-3 (#148)

Basic Information

Formula
Nd8Ag6Rh
Alex-ID
agm072856941
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
446.36
ų
Cell a
7.9885
Å
Cell b
7.9885
Å
Cell c
7.9885
Å
α angle
71.72
°
β angle
71.72
°
γ angle
71.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ag6Rh
Nd
8.00 · 53.3%
Ag
6.00 · 40.0%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.1793
eV/atom
Corrected total energy
-65.3281
eV
Raw total energy
-65.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Nd4AgRh NdAg Nd2AgRh

Computed at

2024-10-07 05:20:29.844637

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: agm072856941).

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 agm072856941
data_agm072856941
_cell_length_a     7.98854
_cell_length_b     7.98854
_cell_length_c     7.98854
_cell_angle_alpha  71.72187
_cell_angle_beta   71.72187
_cell_angle_gamma  71.72187
_cell_volume       446.36396
_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 0.67629 0.67629 0.67629 1.00000
  Nd2 Nd 0.32371 0.32371 0.32371 1.00000
  Nd3 Nd 0.16064 0.66203 0.89941 1.00000
  Nd4 Nd 0.66203 0.89941 0.16064 1.00000
  Nd5 Nd 0.89941 0.16064 0.66203 1.00000
  Nd6 Nd 0.83936 0.33797 0.10059 1.00000
  Nd7 Nd 0.33797 0.10059 0.83936 1.00000
  Nd8 Nd 0.10059 0.83936 0.33797 1.00000
  Ag1 Ag 0.93025 0.53451 0.33184 1.00000
  Ag2 Ag 0.53451 0.33184 0.93025 1.00000
  Ag3 Ag 0.33184 0.93025 0.53451 1.00000
  Ag4 Ag 0.06975 0.46549 0.66816 1.00000
  Ag5 Ag 0.46549 0.66816 0.06975 1.00000
  Ag6 Ag 0.66816 0.06975 0.46549 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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