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In5Rh

Alexandria ALEX

Alex-ID: agm005462637 · Space group: C2/m (#12)

Basic Information

Formula
In5Rh
Alex-ID
agm005462637
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.03
ų
Cell a
5.9751
Å
Cell b
5.9751
Å
Cell c
8.6090
Å
α angle
66.61
°
β angle
66.61
°
γ angle
30.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Rh
In
5.00 · 83.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1499
eV/atom
Formation energy
-0.0325
eV/atom
Corrected total energy
-21.3946
eV
Raw total energy
-21.3946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1132
eV
DOS at Fermi level
2.7076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_323_spg12

Decomposition

In3Rh In

Computed at

2023-03-21 19:15:30.870205

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: agm005462637).

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 agm005462637
data_agm005462637
_cell_length_a     5.97510
_cell_length_b     5.97510
_cell_length_c     8.60904
_cell_angle_alpha  66.60897
_cell_angle_beta   66.60897
_cell_angle_gamma  30.70553
_cell_volume       143.02733
_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 0.06410 0.06410 0.97101 1.00000
  In2 In 0.69368 0.69368 0.61118 1.00000
  In3 In 0.32511 0.32511 0.25147 1.00000
  In4 In 0.37148 0.37148 0.82811 1.00000
  In5 In 0.01748 0.01748 0.39397 1.00000
  Rh1 Rh 0.69481 0.69481 0.11093 1.00000
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