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H2RhF6

Alexandria ALEX

Alex-ID: agm007288048 · Space group: C2/c (#15)

Basic Information

Formula
H2RhF6
Alex-ID
agm007288048
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
293.84
ų
Cell a
6.9423
Å
Cell b
6.9423
Å
Cell c
6.2428
Å
α angle
84.11
°
β angle
84.11
°
γ angle
98.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2RhF6
H
4.00 · 22.2%
Rh
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-1.7277
eV/atom
Corrected total energy
-75.8078
eV
Raw total energy
-75.8078
eV

Electronic Structure

Indirect band gap
0.0126
eV
Direct band gap
0.0133
eV
DOS at Fermi level
10.6821
Total magnetisation
2.0215
μB

Additional Information

Prototype ID

AB2C6_1313_spg15

Decomposition

RhF4 HF

Computed at

2024-05-27 13:58:30.226237

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: agm007288048).

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 agm007288048
data_agm007288048
_cell_length_a     6.94234
_cell_length_b     6.94234
_cell_length_c     6.24281
_cell_angle_alpha  84.11181
_cell_angle_beta   84.11181
_cell_angle_gamma  98.54439
_cell_volume       293.83896
_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 0.33889 0.06273 0.27189 1.00000
  H2 H 0.93727 0.66111 0.22811 1.00000
  H3 H 0.66111 0.93727 0.72811 1.00000
  H4 H 0.06273 0.33889 0.77189 1.00000
  Rh1 Rh 0.49731 0.50269 0.25000 1.00000
  Rh2 Rh 0.50269 0.49731 0.75000 1.00000
  F1 F 0.71242 0.71439 0.19926 1.00000
  F2 F 0.28561 0.28758 0.30074 1.00000
  F3 F 0.28758 0.28561 0.80074 1.00000
  F4 F 0.71439 0.71242 0.69926 1.00000
  F5 F 0.95292 0.40187 0.74644 1.00000
  F6 F 0.59813 0.04708 0.75356 1.00000
  F7 F 0.04708 0.59813 0.25356 1.00000
  F8 F 0.40187 0.95292 0.24644 1.00000
  F9 F 0.37978 0.61788 0.50648 1.00000
  F10 F 0.38212 0.62022 0.99352 1.00000
  F11 F 0.62022 0.38212 0.49352 1.00000
  F12 F 0.61788 0.37978 0.00648 1.00000
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