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RhF

Alexandria ALEX

Alex-ID: agm004444800 · Space group: I4/mmm (#139)

Basic Information

Formula
RhF
Alex-ID
agm004444800
Elements
2
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.55
ų
Cell a
8.8907
Å
Cell b
8.8907
Å
Cell c
2.7522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhF
Rh
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3856
eV/atom
Formation energy
-0.8514
eV/atom
Corrected total energy
-83.7988
eV
Raw total energy
-83.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
21.7045
Total magnetisation
-0.0144
μB

Additional Information

Prototype ID

AB_2485_spg139

Decomposition

RhF3 Rh

Computed at

2022-05-30 05:09:43.329884

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: agm004444800).

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 agm004444800
data_agm004444800
_cell_length_a     8.89066
_cell_length_b     8.89066
_cell_length_c     2.75223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.54697
_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 0.66159 0.66159 0.00000 1.00000
  Rh2 Rh 0.66159 0.33841 0.00000 1.00000
  Rh3 Rh 0.33841 0.66159 0.00000 1.00000
  Rh4 Rh 0.33841 0.33841 0.00000 1.00000
  Rh5 Rh 0.16159 0.16159 0.50000 1.00000
  Rh6 Rh 0.16159 0.83841 0.50000 1.00000
  Rh7 Rh 0.83841 0.16159 0.50000 1.00000
  Rh8 Rh 0.83841 0.83841 0.50000 1.00000
  F1 F 0.18261 0.50000 0.00000 1.00000
  F2 F 0.81739 0.50000 0.00000 1.00000
  F3 F 0.50000 0.81739 0.00000 1.00000
  F4 F 0.50000 0.18261 0.00000 1.00000
  F5 F 0.68261 0.00000 0.50000 1.00000
  F6 F 0.31739 0.00000 0.50000 1.00000
  F7 F 0.00000 0.31739 0.50000 1.00000
  F8 F 0.00000 0.68261 0.50000 1.00000
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