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CsAg2RhF6

Alexandria ALEX

Alex-ID: agm078640308 · Space group: P-1 (#2)

Basic Information

Formula
CsAg2RhF6
Alex-ID
agm078640308
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.66
ų
Cell a
5.9616
Å
Cell b
6.0185
Å
Cell c
7.3963
Å
α angle
91.71
°
β angle
112.93
°
γ angle
117.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg2RhF6
Cs
1.00 · 10.0%
Ag
2.00 · 20.0%
Rh
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.8889
eV/atom
Corrected total energy
-41.3224
eV
Raw total energy
-41.3224
eV

Electronic Structure

Indirect band gap
1.7618
eV
Direct band gap
1.8369
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1280
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Cs2AgRh3F12 Cs2RhF6 Ag2F Ag3RhF6

Computed at

2025-01-09 11:54:03

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: agm078640308).

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 agm078640308
data_agm078640308
_cell_length_a     5.96161
_cell_length_b     6.01845
_cell_length_c     7.39633
_cell_angle_alpha  91.70996
_cell_angle_beta   112.92638
_cell_angle_gamma  117.85152
_cell_volume       208.66211
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.61412 0.32124 0.93019 1.00000
  Ag2 Ag 0.38588 0.67876 0.06981 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  F1 F 0.38979 0.31115 0.18546 1.00000
  F2 F 0.61021 0.68885 0.81454 1.00000
  F3 F 0.17772 0.92691 0.84083 1.00000
  F4 F 0.82228 0.07309 0.15917 1.00000
  F5 F 0.06776 0.75350 0.16139 1.00000
  F6 F 0.93224 0.24650 0.83861 1.00000
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