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In2H5Rh2

Alexandria ALEX

Alex-ID: agm007187071 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In2H5Rh2
Alex-ID
agm007187071
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.59
ų
Cell a
4.8096
Å
Cell b
4.8096
Å
Cell c
6.9137
Å
α angle
78.90
°
β angle
78.90
°
γ angle
40.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H5Rh2
In
2.00 · 22.2%
H
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.0810
eV/atom
Corrected total energy
-37.1701
eV
Raw total energy
-37.1701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_959_spg12

Decomposition

InHRh H2

Computed at

2024-01-27 20:55:06.587906

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: agm007187071).

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 agm007187071
data_agm007187071
_cell_length_a     4.80957
_cell_length_b     4.80957
_cell_length_c     6.91371
_cell_angle_alpha  78.90382
_cell_angle_beta   78.90382
_cell_angle_gamma  40.95277
_cell_volume       102.58654
_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 0.59764 0.59764 0.71123 1.00000
  In2 In 0.40236 0.40236 0.28877 1.00000
  H1 H 0.70030 0.70030 0.07840 1.00000
  H2 H 0.29970 0.29970 0.92160 1.00000
  H3 H 0.83114 0.83114 0.62098 1.00000
  H4 H 0.16886 0.16886 0.37902 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.86546 0.86546 0.85015 1.00000
  Rh2 Rh 0.13454 0.13454 0.14985 1.00000
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