Navigation

HEAS Data Platform · Materials Science Database

Hf2H7Rh

Alexandria ALEX

Alex-ID: agm006205446 · Space group: C2/m (#12)

Basic Information

Formula
Hf2H7Rh
Alex-ID
agm006205446
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.36
ų
Cell a
5.1219
Å
Cell b
5.3092
Å
Cell c
5.1227
Å
α angle
58.81
°
β angle
42.58
°
γ angle
58.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H7Rh
Rh
1.00 · 10.0%
Hf
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
-0.2369
eV/atom
Corrected total energy
-52.3050
eV
Raw total energy
-52.3050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
2.6895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_511_spg12

Decomposition

HfH3Rh Hf4H15 H2

Computed at

2024-02-01 12:14:24

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: agm006205446).

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 agm006205446
data_agm006205446
_cell_length_a     5.12195
_cell_length_b     5.30916
_cell_length_c     5.12268
_cell_angle_alpha  58.81476
_cell_angle_beta   42.58149
_cell_angle_gamma  58.80577
_cell_volume       78.35716
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.81017 0.68134 0.81008 1.00000
  Hf2 Hf 0.18983 0.31866 0.18992 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.31088 0.52392 0.31081 1.00000
  H3 H 0.82528 0.08597 0.38847 1.00000
  H4 H 0.17472 0.91403 0.61153 1.00000
  H5 H 0.61156 0.91374 0.17496 1.00000
  H6 H 0.38844 0.08626 0.82504 1.00000
  H7 H 0.68912 0.47608 0.68919 1.00000
Get direct link