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InNi(H3Rh)2

Alexandria ALEX

Alex-ID: agm007459876 · Space group: C2/c (#15)

Basic Information

Formula
InNi(H3Rh)2
Alex-ID
agm007459876
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
168.63
ų
Cell a
6.2245
Å
Cell b
6.2245
Å
Cell c
4.5900
Å
α angle
79.07
°
β angle
79.07
°
γ angle
97.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNi(H3Rh)2
In
2.00 · 10.0%
Ni
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.0754
eV/atom
Corrected total energy
-86.8980
eV
Raw total energy
-86.8980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1241
eV
DOS at Fermi level
3.5639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

In(H4Rh)2 NiH InRh H8Rh3

Computed at

2024-03-26 06:37:43.393191

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: agm007459876).

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 agm007459876
data_agm007459876
_cell_length_a     6.22449
_cell_length_b     6.22449
_cell_length_c     4.59004
_cell_angle_alpha  79.07316
_cell_angle_beta   79.07316
_cell_angle_gamma  97.94262
_cell_volume       168.62852
_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 0.77590 0.22410 0.75000 1.00000
  In2 In 0.22410 0.77590 0.25000 1.00000
  Ni1 Ni 0.41247 0.58753 0.75000 1.00000
  Ni2 Ni 0.58753 0.41247 0.25000 1.00000
  H1 H 0.50180 0.87205 0.71080 1.00000
  H2 H 0.12795 0.49820 0.78920 1.00000
  H3 H 0.49820 0.12795 0.28920 1.00000
  H4 H 0.87205 0.50180 0.21080 1.00000
  H5 H 0.15687 0.10588 0.99885 1.00000
  H6 H 0.89412 0.84313 0.50115 1.00000
  H7 H 0.84313 0.89412 0.00115 1.00000
  H8 H 0.10588 0.15687 0.49885 1.00000
  H9 H 0.42914 0.34763 0.61157 1.00000
  H10 H 0.65237 0.57086 0.88843 1.00000
  H11 H 0.57086 0.65237 0.38843 1.00000
  H12 H 0.34763 0.42914 0.11157 1.00000
  Rh1 Rh 0.06160 0.31451 0.17629 1.00000
  Rh2 Rh 0.68549 0.93840 0.32371 1.00000
  Rh3 Rh 0.93840 0.68549 0.82371 1.00000
  Rh4 Rh 0.31451 0.06160 0.67629 1.00000
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