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CuNi7Rh3

Alexandria ALEX

Alex-ID: agm005966465 · Space group: Cm (#8)

Basic Information

Formula
CuNi7Rh3
Alex-ID
agm005966465
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.12
ų
Cell a
4.4670
Å
Cell b
4.4670
Å
Cell c
7.3958
Å
α angle
95.32
°
β angle
95.32
°
γ angle
109.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi7Rh3
Cu
1.00 · 9.1%
Ni
7.00 · 63.6%
Rh
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
0.1535
eV/atom
Corrected total energy
-65.0133
eV
Raw total energy
-65.0133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
14.6905
Total magnetisation
6.9945
μB

Additional Information

Prototype ID

AB3C7_244_spg8

Decomposition

Cu Ni Rh

Computed at

2023-08-12 05:12:56.554483

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: agm005966465).

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 agm005966465
data_agm005966465
_cell_length_a     4.46696
_cell_length_b     4.46696
_cell_length_c     7.39579
_cell_angle_alpha  95.31617
_cell_angle_beta   95.31617
_cell_angle_gamma  109.70428
_cell_volume       137.12114
_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 0.96242 0.96242 0.00033 1.00000
  Ni1 Ni 0.88085 0.88085 0.66288 1.00000
  Ni2 Ni 0.90216 0.41716 0.84157 1.00000
  Ni3 Ni 0.56454 0.99896 0.19039 1.00000
  Ni4 Ni 0.41716 0.90216 0.84157 1.00000
  Ni5 Ni 0.35489 0.35489 0.68227 1.00000
  Ni6 Ni 0.99896 0.56454 0.19039 1.00000
  Ni7 Ni 0.20412 0.20412 0.33142 1.00000
  Rh1 Rh 0.79314 0.34590 0.49022 1.00000
  Rh2 Rh 0.45088 0.45088 0.02876 1.00000
  Rh3 Rh 0.34590 0.79314 0.49022 1.00000
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