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AgRh2F8

Alexandria ALEX

Alex-ID: agm005996826 · Space group: C2/m (#12)

Basic Information

Formula
AgRh2F8
Alex-ID
agm005996826
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.78
ų
Cell a
4.2443
Å
Cell b
6.3915
Å
Cell c
7.2468
Å
α angle
124.62
°
β angle
89.92
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgRh2F8
Rh
2.00 · 18.2%
Ag
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-1.6107
eV/atom
Corrected total energy
-46.6362
eV
Raw total energy
-46.6362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
10.4788
Total magnetisation
1.7184
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

AgRhF6 Ag2RhF6 RhF3

Computed at

2023-10-17 05:21:16.559050

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: agm005996826).

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 agm005996826
data_agm005996826
_cell_length_a     4.24434
_cell_length_b     6.39152
_cell_length_c     7.24682
_cell_angle_alpha  124.61877
_cell_angle_beta   89.91949
_cell_angle_gamma  90.42623
_cell_volume       161.77861
_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 0.24852 0.23257 0.61595 1.00000
  Rh2 Rh 0.75148 0.76743 0.38403 1.00000
  Ag1 Ag 0.00000 0.00000 0.99999 1.00000
  F1 F 0.25210 0.82696 0.41408 1.00000
  F2 F 0.74790 0.17304 0.58589 1.00000
  F3 F 0.74450 0.77589 0.11993 1.00000
  F4 F 0.25836 0.22027 0.34142 1.00000
  F5 F 0.24679 0.59530 0.79605 1.00000
  F6 F 0.25550 0.22412 0.88006 1.00000
  F7 F 0.74165 0.77972 0.65856 1.00000
  F8 F 0.75321 0.40470 0.20395 1.00000
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