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Co2Cu3Rh2

Alexandria ALEX

Alex-ID: agm009676803 · Space group: C2/m (#12)

Basic Information

Formula
Co2Cu3Rh2
Alex-ID
agm009676803
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.65
ų
Cell a
4.4849
Å
Cell b
4.4849
Å
Cell c
5.9322
Å
α angle
82.12
°
β angle
82.12
°
γ angle
47.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Cu3Rh2
Co
2.00 · 28.6%
Cu
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
0.1104
eV/atom
Corrected total energy
-40.6576
eV
Raw total energy
-40.6576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.8027
Total magnetisation
5.1782
μB

Additional Information

Prototype ID

A2B2C3_1647_spg12

Decomposition

Co Cu Rh

Computed at

2024-03-24 17:54:34.906760

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: agm009676803).

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 agm009676803
data_agm009676803
_cell_length_a     4.48492
_cell_length_b     4.48492
_cell_length_c     5.93218
_cell_angle_alpha  82.12293
_cell_angle_beta   82.12293
_cell_angle_gamma  47.98845
_cell_volume       87.65477
_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
  Co1 Co 0.14514 0.14514 0.56870 1.00000
  Co2 Co 0.85486 0.85486 0.43130 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.71020 0.71020 0.85794 1.00000
  Cu3 Cu 0.28980 0.28980 0.14206 1.00000
  Rh1 Rh 0.42482 0.42482 0.71009 1.00000
  Rh2 Rh 0.57518 0.57518 0.28991 1.00000
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