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Cu2Ni3Rh4

Alexandria ALEX

Alex-ID: agm005674563 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Ni3Rh4
Alex-ID
agm005674563
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.22
ų
Cell a
2.6349
Å
Cell b
7.0529
Å
Cell c
8.3989
Å
α angle
49.55
°
β angle
99.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ni3Rh4
Cu
2.00 · 22.2%
Ni
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
0.1308
eV/atom
Corrected total energy
-53.8999
eV
Raw total energy
-53.8999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.8083
Total magnetisation
2.9686
μB

Additional Information

Prototype ID

A2B3C4_840_spg12

Decomposition

Cu Ni Rh

Computed at

2023-06-27 17:35:57.041863

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: agm005674563).

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 agm005674563
data_agm005674563
_cell_length_a     2.63492
_cell_length_b     7.05289
_cell_length_c     8.39887
_cell_angle_alpha  49.54957
_cell_angle_beta   99.02485
_cell_angle_gamma  90.00010
_cell_volume       116.22324
_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 0.34065 0.11812 0.68129 1.00000
  Cu2 Cu 0.65935 0.88188 0.31871 1.00000
  Ni1 Ni 0.82646 0.44212 0.65292 1.00000
  Ni2 Ni 0.17354 0.55788 0.34708 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.48140 0.34578 0.96280 1.00000
  Rh2 Rh 0.83867 0.79350 0.67733 1.00000
  Rh3 Rh 0.51860 0.65422 0.03720 1.00000
  Rh4 Rh 0.16133 0.20650 0.32267 1.00000
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