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CuNi3Rh

Alexandria ALEX

Alex-ID: agm003705694 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CuNi3Rh
Alex-ID
agm003705694
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.82
ų
Cell a
7.9315
Å
Cell b
6.6792
Å
Cell c
6.6792
Å
α angle
66.28
°
β angle
54.96
°
γ angle
54.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi3Rh
Cu
4.00 · 20.0%
Ni
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0558
eV/atom
Corrected total energy
-114.3365
eV
Raw total energy
-114.3365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
25.4051
Total magnetisation
10.3900
μB

Additional Information

Prototype ID

ABC3_5579_spg15

Decomposition

Cu Ni Rh

Computed at

2022-05-04 13:36:27.663502

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: agm003705694).

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 agm003705694
data_agm003705694
_cell_length_a     7.93149
_cell_length_b     6.67919
_cell_length_c     6.67919
_cell_angle_alpha  66.27801
_cell_angle_beta   54.96457
_cell_angle_gamma  54.96457
_cell_volume       235.82224
_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 0.25000 0.88488 0.11512 1.00000
  Cu2 Cu 0.75000 0.11512 0.88488 1.00000
  Cu3 Cu 0.25000 0.36522 0.63478 1.00000
  Cu4 Cu 0.75000 0.63478 0.36522 1.00000
  Ni1 Ni 0.64768 0.77773 0.02329 1.00000
  Ni2 Ni 0.85232 0.97671 0.22227 1.00000
  Ni3 Ni 0.35232 0.22227 0.97671 1.00000
  Ni4 Ni 0.14768 0.02329 0.77773 1.00000
  Ni5 Ni 0.94965 0.32774 0.07618 1.00000
  Ni6 Ni 0.55035 0.92382 0.67226 1.00000
  Ni7 Ni 0.05035 0.67226 0.92382 1.00000
  Ni8 Ni 0.44965 0.07618 0.32774 1.00000
  Ni9 Ni 0.44696 0.57920 0.82581 1.00000
  Ni10 Ni 0.05304 0.17419 0.42080 1.00000
  Ni11 Ni 0.55304 0.42080 0.17419 1.00000
  Ni12 Ni 0.94696 0.82581 0.57920 1.00000
  Rh1 Rh 0.84476 0.47544 0.73088 1.00000
  Rh2 Rh 0.65524 0.26912 0.52456 1.00000
  Rh3 Rh 0.15524 0.52456 0.26912 1.00000
  Rh4 Rh 0.34476 0.73088 0.47544 1.00000
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