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H5Rh2F2

Alexandria ALEX

Alex-ID: agm007291476 · Space group: P1 (#1)

Basic Information

Formula
H5Rh2F2
Alex-ID
agm007291476
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
107.20
ų
Cell a
2.6841
Å
Cell b
4.5951
Å
Cell c
8.8221
Å
α angle
99.83
°
β angle
90.30
°
γ angle
90.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5Rh2F2
H
5.00 · 55.6%
Rh
2.00 · 22.2%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.7109
eV/atom
Corrected total energy
-40.1411
eV
Raw total energy
-40.1411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1892_spg1

Decomposition

H8Rh3 Rh HF

Computed at

2024-03-15 19:25:25.955141

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: agm007291476).

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 agm007291476
data_agm007291476
_cell_length_a     2.68408
_cell_length_b     4.59511
_cell_length_c     8.82208
_cell_angle_alpha  99.83359
_cell_angle_beta   90.29918
_cell_angle_gamma  90.74007
_cell_volume       107.19758
_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 0.11776 0.82172 0.47233 1.00000
  H2 H 0.61991 0.34608 0.54908 1.00000
  H3 H 0.74035 0.49382 0.13026 1.00000
  H4 H 0.21862 0.45691 0.90027 1.00000
  H5 H 0.23680 0.92161 0.89722 1.00000
  Rh1 Rh 0.72986 0.73457 0.99015 1.00000
  Rh2 Rh 0.22931 0.24497 0.03902 1.00000
  F1 F 0.30506 0.25829 0.56657 1.00000
  F2 F 0.80234 0.72204 0.45511 1.00000
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