Navigation

HEAS Data Platform · Materials Science Database

InRh5

Alexandria ALEX

Alex-ID: agm005462633 · Space group: Cm (#8)

Basic Information

Formula
InRh5
Alex-ID
agm005462633
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.69
ų
Cell a
5.2288
Å
Cell b
5.2288
Å
Cell c
6.6561
Å
α angle
75.00
°
β angle
75.00
°
γ angle
31.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InRh5
In
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.0297
eV/atom
Corrected total energy
-39.7048
eV
Raw total energy
-39.7048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
8.8782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_240_spg8

Decomposition

InRh Rh

Computed at

2023-03-21 18:48:43.747866

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: agm005462633).

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 agm005462633
data_agm005462633
_cell_length_a     5.22876
_cell_length_b     5.22876
_cell_length_c     6.65614
_cell_angle_alpha  75.00232
_cell_angle_beta   75.00232
_cell_angle_gamma  31.15672
_cell_volume       90.69099
_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 0.00274 0.00274 0.99967 1.00000
  Rh1 Rh 0.66627 0.66627 0.66098 1.00000
  Rh2 Rh 0.33181 0.33181 0.33797 1.00000
  Rh3 Rh 0.38302 0.38302 0.71719 1.00000
  Rh4 Rh 0.05636 0.05636 0.39651 1.00000
  Rh5 Rh 0.72646 0.72646 0.05434 1.00000
Get direct link