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In4H2Rh5

Alexandria ALEX

Alex-ID: agm006350776 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
In4H2Rh5
Alex-ID
agm006350776
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
329.90
ų
Cell a
8.2204
Å
Cell b
8.2204
Å
Cell c
5.1628
Å
α angle
79.83
°
β angle
79.83
°
γ angle
76.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4H2Rh5
In
8.00 · 36.4%
H
4.00 · 18.2%
Rh
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.1654
eV/atom
Corrected total energy
-112.2704
eV
Raw total energy
-112.2704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
15.7866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_669_spg72

Decomposition

InHRh3 H8Rh3 InRh

Computed at

2024-02-24 03:57:33

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: agm006350776).

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 agm006350776
data_agm006350776
_cell_length_a     8.22037
_cell_length_b     8.22037
_cell_length_c     5.16277
_cell_angle_alpha  79.82933
_cell_angle_beta   79.82933
_cell_angle_gamma  75.99779
_cell_volume       329.89675
_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 0.21176 0.61411 0.99465 1.00000
  In2 In 0.78824 0.38589 0.00535 1.00000
  In3 In 0.38589 0.78824 0.50535 1.00000
  In4 In 0.61411 0.21176 0.49465 1.00000
  In5 In 0.99960 0.31032 0.46871 1.00000
  In6 In 0.00040 0.68968 0.53129 1.00000
  In7 In 0.68968 0.00040 0.03129 1.00000
  In8 In 0.31032 0.99960 0.96871 1.00000
  H1 H 0.68440 0.66874 0.75295 1.00000
  H2 H 0.33126 0.31560 0.74705 1.00000
  H3 H 0.31560 0.33126 0.24705 1.00000
  H4 H 0.66874 0.68440 0.25295 1.00000
  Rh1 Rh 0.94842 0.05158 0.25000 1.00000
  Rh2 Rh 0.05158 0.94842 0.75000 1.00000
  Rh3 Rh 0.67414 0.51492 0.52282 1.00000
  Rh4 Rh 0.32586 0.48508 0.47718 1.00000
  Rh5 Rh 0.48508 0.32586 0.97718 1.00000
  Rh6 Rh 0.51492 0.67414 0.02282 1.00000
  Rh7 Rh 0.87425 0.68339 0.08023 1.00000
  Rh8 Rh 0.12575 0.31661 0.91977 1.00000
  Rh9 Rh 0.68339 0.87425 0.58023 1.00000
  Rh10 Rh 0.31661 0.12575 0.41977 1.00000
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