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H3Rh4

Alexandria ALEX

Alex-ID: agm006474366 · Space group: R-3 (#148)

Basic Information

Formula
H3Rh4
Alex-ID
agm006474366
Elements
2
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
134.76
ų
Cell a
4.8025
Å
Cell b
4.7954
Å
Cell c
7.3054
Å
α angle
89.96
°
β angle
109.20
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3Rh4
H
6.00 · 42.9%
Rh
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-78.1098
eV
Raw total energy
-78.1098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.5675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2169_spg148

Decomposition

H8Rh3 Rh

Computed at

2024-05-09 20:21:28.498542

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: agm006474366).

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 agm006474366
data_agm006474366
_cell_length_a     4.80249
_cell_length_b     4.79544
_cell_length_c     7.30537
_cell_angle_alpha  89.95725
_cell_angle_beta   109.19915
_cell_angle_gamma  120.03514
_cell_volume       134.75946
_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 0.21052 0.94541 0.83612 1.00000
  H2 H 0.56969 0.62357 0.83559 1.00000
  H3 H 0.89239 0.26474 0.83819 1.00000
  H4 H 0.10761 0.73526 0.16181 1.00000
  H5 H 0.43031 0.37643 0.16441 1.00000
  H6 H 0.78948 0.05459 0.16388 1.00000
  Rh1 Rh 0.66507 0.33244 0.99701 1.00000
  Rh2 Rh 0.33493 0.66756 0.00299 1.00000
  Rh3 Rh 0.55219 0.11150 0.33396 1.00000
  Rh4 Rh 0.22191 0.44050 0.33424 1.00000
  Rh5 Rh 0.89411 0.78144 0.33384 1.00000
  Rh6 Rh 0.10589 0.21856 0.66616 1.00000
  Rh7 Rh 0.77809 0.55950 0.66576 1.00000
  Rh8 Rh 0.44781 0.88850 0.66604 1.00000
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