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InH3Rh

Alexandria ALEX

Alex-ID: agm008024157 · Space group: Imma (#74)

Basic Information

Formula
InH3Rh
Alex-ID
agm008024157
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
214.81
ų
Cell a
8.7722
Å
Cell b
8.7722
Å
Cell c
8.7722
Å
α angle
159.33
°
β angle
114.82
°
γ angle
69.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH3Rh
In
4.00 · 20.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1597
eV/atom
Formation energy
-0.0038
eV/atom
Corrected total energy
-79.4368
eV
Raw total energy
-79.4368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1249
eV
DOS at Fermi level
3.9148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10264_spg74

Decomposition

InHRh H2

Computed at

2024-03-05 11:01:50.676682

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: agm008024157).

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 agm008024157
data_agm008024157
_cell_length_a     8.77221
_cell_length_b     8.77221
_cell_length_c     8.77221
_cell_angle_alpha  159.32773
_cell_angle_beta   114.82144
_cell_angle_gamma  69.18162
_cell_volume       214.81339
_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 0.19420 0.44420 0.75000 1.00000
  In2 In 0.80580 0.55580 0.25000 1.00000
  In3 In 0.60794 0.85794 0.75000 1.00000
  In4 In 0.39206 0.14206 0.25000 1.00000
  H1 H 0.09043 0.55391 0.53652 1.00000
  H2 H 0.51739 0.55391 0.96348 1.00000
  H3 H 0.90957 0.44609 0.46348 1.00000
  H4 H 0.48261 0.44609 0.03652 1.00000
  H5 H 0.14730 0.50000 0.14730 1.00000
  H6 H 0.85270 0.00000 0.35270 1.00000
  H7 H 0.85270 0.50000 0.85270 1.00000
  H8 H 0.14730 0.00000 0.64730 1.00000
  H9 H 0.08358 0.11428 0.96930 1.00000
  H10 H 0.64498 0.11428 0.53070 1.00000
  H11 H 0.91642 0.88572 0.03070 1.00000
  H12 H 0.35502 0.88572 0.46930 1.00000
  Rh1 Rh 0.33659 0.33672 0.99987 1.00000
  Rh2 Rh 0.83685 0.33672 0.50013 1.00000
  Rh3 Rh 0.66341 0.66328 0.00013 1.00000
  Rh4 Rh 0.16315 0.66328 0.49987 1.00000
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