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In3Cu7Rh2

Alexandria ALEX

Alex-ID: agm024557705 · Space group: R-3m (#166)

Basic Information

Formula
In3Cu7Rh2
Alex-ID
agm024557705
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.57
ų
Cell a
9.0209
Å
Cell b
9.0209
Å
Cell c
9.0209
Å
α angle
31.94
°
β angle
31.94
°
γ angle
31.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Cu7Rh2
In
3.00 · 25.0%
Cu
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-51.8461
eV
Raw total energy
-51.8461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.5289
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

In5Rh4 In3Rh Cu

Computed at

2025-05-16 02:58:30

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: agm024557705).

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 agm024557705
data_agm024557705
_cell_length_a     9.02089
_cell_length_b     9.02089
_cell_length_c     9.02089
_cell_angle_alpha  31.94466
_cell_angle_beta   31.94466
_cell_angle_gamma  31.94466
_cell_volume       182.57437
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.14293 0.14293 0.14293 1.00000
  In3 In 0.85707 0.85707 0.85707 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08492 0.58686 0.58686 1.00000
  Cu3 Cu 0.58686 0.58686 0.08492 1.00000
  Cu4 Cu 0.58686 0.08492 0.58686 1.00000
  Cu5 Cu 0.91508 0.41314 0.41314 1.00000
  Cu6 Cu 0.41314 0.91508 0.41314 1.00000
  Cu7 Cu 0.41314 0.41314 0.91508 1.00000
  Rh1 Rh 0.33270 0.33270 0.33270 1.00000
  Rh2 Rh 0.66730 0.66730 0.66730 1.00000
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