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CsAgRhF5

Alexandria ALEX

Alex-ID: agm077796571 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
CsAgRhF5
Alex-ID
agm077796571
Elements
4
Sites
32
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
620.50
ų
Cell a
6.5750
Å
Cell b
7.7064
Å
Cell c
12.2461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgRhF5
Cs
4.00 · 12.5%
Ag
4.00 · 12.5%
Rh
4.00 · 12.5%
F
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-2.0480
eV/atom
Corrected total energy
-138.1827
eV
Raw total energy
-138.1827
eV

Electronic Structure

Indirect band gap
0.4540
eV
Direct band gap
0.4540
eV
DOS at Fermi level
-0.6416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_83_spg62

Decomposition

Cs2AgRh3F12 Cs2RhF6 Ag2F Ag3RhF6

Computed at

2025-01-09 10:38:34

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: agm077796571).

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 agm077796571
data_agm077796571
_cell_length_a     6.57498
_cell_length_b     7.70642
_cell_length_c     12.24610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.50484
_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 0.75000 0.58493 1.00000
  Cs2 Cs 0.50000 0.75000 0.91439 1.00000
  Cs3 Cs 0.50000 0.25000 0.08561 1.00000
  Cs4 Cs 0.00000 0.25000 0.41507 1.00000
  Ag1 Ag 0.75810 0.75000 0.25074 1.00000
  Ag2 Ag 0.24190 0.75000 0.25074 1.00000
  Ag3 Ag 0.24190 0.25000 0.74926 1.00000
  Ag4 Ag 0.75810 0.25000 0.74926 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
  F1 F 0.72222 0.94752 0.39153 1.00000
  F2 F 0.77859 0.55280 0.10868 1.00000
  F3 F 0.27778 0.55248 0.39153 1.00000
  F4 F 0.22141 0.94720 0.10868 1.00000
  F5 F 0.77859 0.94720 0.10868 1.00000
  F6 F 0.72222 0.55248 0.39153 1.00000
  F7 F 0.22141 0.55280 0.10868 1.00000
  F8 F 0.27778 0.94752 0.39153 1.00000
  F9 F 0.22141 0.44720 0.89132 1.00000
  F10 F 0.27778 0.05248 0.60847 1.00000
  F11 F 0.77859 0.05280 0.89132 1.00000
  F12 F 0.72222 0.44752 0.60847 1.00000
  F13 F 0.27778 0.44752 0.60847 1.00000
  F14 F 0.22141 0.05280 0.89132 1.00000
  F15 F 0.72222 0.05248 0.60847 1.00000
  F16 F 0.77859 0.44720 0.89132 1.00000
  F17 F 0.00000 0.75000 0.94040 1.00000
  F18 F 0.50000 0.75000 0.55968 1.00000
  F19 F 0.50000 0.25000 0.44032 1.00000
  F20 F 0.00000 0.25000 0.05960 1.00000
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