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H4Rh9

Alexandria ALEX

Alex-ID: agm006536053 · Space group: C2/m (#12)

Basic Information

Formula
H4Rh9
Alex-ID
agm006536053
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.86
ų
Cell a
2.7938
Å
Cell b
7.4309
Å
Cell c
7.4301
Å
α angle
68.82
°
β angle
78.93
°
γ angle
78.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Rh9
H
4.00 · 30.8%
Rh
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
0.0426
eV/atom
Corrected total energy
-78.5682
eV
Raw total energy
-78.5682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1971
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A4B9_226_spg12

Decomposition

H8Rh3 Rh

Computed at

2024-05-11 18:48:35.967520

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: agm006536053).

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 agm006536053
data_agm006536053
_cell_length_a     2.79377
_cell_length_b     7.43093
_cell_length_c     7.43005
_cell_angle_alpha  68.81887
_cell_angle_beta   78.92926
_cell_angle_gamma  78.88383
_cell_volume       139.86310
_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 0.33574 0.83388 0.99962 1.00000
  H2 H 0.90579 0.41916 0.25444 1.00000
  H3 H 0.09421 0.58084 0.74556 1.00000
  H4 H 0.66426 0.16612 0.00038 1.00000
  Rh1 Rh 0.16982 0.32381 0.83101 1.00000
  Rh2 Rh 0.49796 0.67340 0.83650 1.00000
  Rh3 Rh 0.50204 0.32660 0.16350 1.00000
  Rh4 Rh 0.83018 0.67619 0.16899 1.00000
  Rh5 Rh 0.83806 0.00187 0.82279 1.00000
  Rh6 Rh 0.16964 0.67307 0.48782 1.00000
  Rh7 Rh 0.16194 0.99813 0.17721 1.00000
  Rh8 Rh 0.83036 0.32693 0.51218 1.00000
  Rh9 Rh 0.50000 0.00000 0.50000 1.00000
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