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H5(RhI)2

Alexandria ALEX

Alex-ID: agm006436364 · Space group: C2/c (#15)

Basic Information

Formula
H5(RhI)2
Alex-ID
agm006436364
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.57
ų
Cell a
12.0721
Å
Cell b
12.0721
Å
Cell c
4.5729
Å
α angle
79.01
°
β angle
79.01
°
γ angle
22.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5(RhI)2
H
10.00 · 55.6%
Rh
4.00 · 22.2%
I
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2318
eV/atom
Formation energy
0.0866
eV/atom
Corrected total energy
-66.4449
eV
Raw total energy
-66.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1737_spg15

Decomposition

H8Rh3 H9I RhI3

Computed at

2024-02-28 03:16:23.158671

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: agm006436364).

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 agm006436364
data_agm006436364
_cell_length_a     12.07207
_cell_length_b     12.07207
_cell_length_c     4.57290
_cell_angle_alpha  79.01370
_cell_angle_beta   79.01370
_cell_angle_gamma  22.44294
_cell_volume       249.57047
_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
  H1 H 0.32483 0.17483 0.82915 1.00000
  H2 H 0.82517 0.67517 0.67085 1.00000
  H3 H 0.17483 0.32483 0.32915 1.00000
  H4 H 0.67517 0.82517 0.17085 1.00000
  H5 H 0.03602 0.03474 0.46382 1.00000
  H6 H 0.96398 0.96526 0.53618 1.00000
  H7 H 0.03474 0.03602 0.96382 1.00000
  H8 H 0.96526 0.96398 0.03618 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.78231 0.21769 0.25000 1.00000
  Rh4 Rh 0.21769 0.78231 0.75000 1.00000
  I1 I 0.88568 0.38931 0.11368 1.00000
  I2 I 0.11432 0.61069 0.88632 1.00000
  I3 I 0.38931 0.88568 0.61368 1.00000
  I4 I 0.61069 0.11432 0.38632 1.00000
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