Navigation

HEAS Data Platform · Materials Science Database

H3Rh

Alexandria ALEX

Alex-ID: agm073032084 · Space group: P6_3/mmc (#194)

Basic Information

Formula
H3Rh
Alex-ID
agm073032084
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
99.30
ų
Cell a
3.7497
Å
Cell b
3.7497
Å
Cell c
8.1549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3Rh
H
12.00 · 75.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2358
eV/atom
Formation energy
0.1448
eV/atom
Corrected total energy
-65.9651
eV
Raw total energy
-65.9651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3455
eV
DOS at Fermi level
3.1185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_984_spg194

Decomposition

H8Rh3 H2

Computed at

2024-10-28 22:53:10

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: agm073032084).

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 agm073032084
data_agm073032084
_cell_length_a     3.74968
_cell_length_b     3.74968
_cell_length_c     8.15490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       99.29719
_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 0.02670 0.51335 0.10405 1.00000
  H2 H 0.97330 0.48665 0.89595 1.00000
  H3 H 0.51335 0.02670 0.60405 1.00000
  H4 H 0.48665 0.97330 0.39595 1.00000
  H5 H 0.48665 0.51335 0.10405 1.00000
  H6 H 0.51335 0.48665 0.89595 1.00000
  H7 H 0.97330 0.48665 0.60405 1.00000
  H8 H 0.02670 0.51335 0.39595 1.00000
  H9 H 0.48665 0.97330 0.10405 1.00000
  H10 H 0.51335 0.02670 0.89595 1.00000
  H11 H 0.51335 0.48665 0.60405 1.00000
  H12 H 0.48665 0.51335 0.39595 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.33333 0.66667 0.75000 1.00000
  Rh4 Rh 0.66667 0.33333 0.25000 1.00000
Get direct link