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Cu6Rh8N

Alexandria ALEX

Alex-ID: agm072137803 · Space group: R-3 (#148)

Basic Information

Formula
Cu6Rh8N
Alex-ID
agm072137803
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
196.28
ų
Cell a
6.0702
Å
Cell b
6.0702
Å
Cell c
6.0702
Å
α angle
71.88
°
β angle
71.88
°
γ angle
71.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6Rh8N
Cu
6.00 · 40.0%
Rh
8.00 · 53.3%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
0.0986
eV/atom
Corrected total energy
-90.2446
eV
Raw total energy
-90.2446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2211
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

AB6C8_344_spg148

Decomposition

RhN2 Cu Rh

Computed at

2024-10-06 23:05:35.727013

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: agm072137803).

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 agm072137803
data_agm072137803
_cell_length_a     6.07023
_cell_length_b     6.07023
_cell_length_c     6.07023
_cell_angle_alpha  71.88167
_cell_angle_beta   71.88167
_cell_angle_gamma  71.88167
_cell_volume       196.27594
_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
  Cu1 Cu 0.81230 0.53523 0.39772 1.00000
  Cu2 Cu 0.53523 0.39772 0.81230 1.00000
  Cu3 Cu 0.39772 0.81230 0.53523 1.00000
  Cu4 Cu 0.18770 0.46477 0.60228 1.00000
  Cu5 Cu 0.46477 0.60228 0.18770 1.00000
  Cu6 Cu 0.60228 0.18770 0.46477 1.00000
  Rh1 Rh 0.74391 0.74391 0.74391 1.00000
  Rh2 Rh 0.25609 0.25609 0.25609 1.00000
  Rh3 Rh 0.11684 0.66099 0.96156 1.00000
  Rh4 Rh 0.66099 0.96156 0.11684 1.00000
  Rh5 Rh 0.96156 0.11684 0.66099 1.00000
  Rh6 Rh 0.88316 0.33901 0.03844 1.00000
  Rh7 Rh 0.33901 0.03844 0.88316 1.00000
  Rh8 Rh 0.03844 0.88316 0.33901 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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