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Cu4Ir2Rh3

Alexandria ALEX

Alex-ID: agm012596985 · Space group: C2/m (#12)

Basic Information

Formula
Cu4Ir2Rh3
Alex-ID
agm012596985
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.79
ų
Cell a
7.0051
Å
Cell b
7.0051
Å
Cell c
7.2258
Å
α angle
65.04
°
β angle
65.04
°
γ angle
22.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Ir2Rh3
Cu
4.00 · 44.4%
Ir
2.00 · 22.2%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
0.1133
eV/atom
Corrected total energy
-55.3961
eV
Raw total energy
-55.3961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4177
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_9_spg12

Decomposition

Ir3Rh4 Ir2Rh5 Cu

Computed at

2024-05-28 21:44:55.018869

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: agm012596985).

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 agm012596985
data_agm012596985
_cell_length_a     7.00509
_cell_length_b     7.00509
_cell_length_c     7.22581
_cell_angle_alpha  65.03579
_cell_angle_beta   65.03579
_cell_angle_gamma  22.36317
_cell_volume       121.78565
_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 0.52450 0.52450 0.66433 1.00000
  Cu2 Cu 0.47550 0.47550 0.33567 1.00000
  Cu3 Cu 0.81333 0.81333 0.34073 1.00000
  Cu4 Cu 0.18667 0.18667 0.65927 1.00000
  Ir1 Ir 0.66656 0.66656 0.99695 1.00000
  Ir2 Ir 0.33344 0.33344 0.00305 1.00000
  Rh1 Rh 0.85612 0.85612 0.66866 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.14388 0.14388 0.33134 1.00000
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