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Cs2RhF5

Alexandria ALEX

Alex-ID: agm014883067 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Cs2RhF5
Alex-ID
agm014883067
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
636.41
ų
Cell a
6.1638
Å
Cell b
8.0437
Å
Cell c
12.8361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RhF5
Cs
8.00 · 25.0%
Rh
4.00 · 12.5%
F
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-2.5177
eV/atom
Corrected total energy
-145.2339
eV
Raw total energy
-145.2339
eV

Electronic Structure

Indirect band gap
1.0408
eV
Direct band gap
1.0414
eV
DOS at Fermi level
-0.4082
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB2C5_1189_spg62

Decomposition

Cs2RhF6 Cs3RhF6 Rh

Computed at

2025-01-22 12:00:44

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: agm014883067).

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 agm014883067
data_agm014883067
_cell_length_a     6.16377
_cell_length_b     8.04371
_cell_length_c     12.83613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       636.40989
_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 0.75000 0.00477 0.27936 1.00000
  Cs2 Cs 0.25000 0.99523 0.72064 1.00000
  Cs3 Cs 0.25000 0.49523 0.77936 1.00000
  Cs4 Cs 0.75000 0.50477 0.22064 1.00000
  Cs5 Cs 0.75000 0.35033 0.58213 1.00000
  Cs6 Cs 0.25000 0.64967 0.41787 1.00000
  Cs7 Cs 0.25000 0.14967 0.08213 1.00000
  Cs8 Cs 0.75000 0.85033 0.91787 1.00000
  Rh1 Rh 0.75000 0.34797 0.94019 1.00000
  Rh2 Rh 0.25000 0.65203 0.05981 1.00000
  Rh3 Rh 0.25000 0.15203 0.44019 1.00000
  Rh4 Rh 0.75000 0.84797 0.55981 1.00000
  F1 F 0.75000 0.20917 0.07278 1.00000
  F2 F 0.25000 0.79083 0.92722 1.00000
  F3 F 0.25000 0.29083 0.57278 1.00000
  F4 F 0.75000 0.70917 0.42722 1.00000
  F5 F 0.97965 0.20395 0.88176 1.00000
  F6 F 0.02035 0.79605 0.11824 1.00000
  F7 F 0.02035 0.29605 0.38176 1.00000
  F8 F 0.47965 0.79605 0.11824 1.00000
  F9 F 0.97965 0.70395 0.61824 1.00000
  F10 F 0.52035 0.20395 0.88176 1.00000
  F11 F 0.52035 0.70395 0.61824 1.00000
  F12 F 0.47965 0.29605 0.38176 1.00000
  F13 F 0.00000 0.50000 0.00000 1.00000
  F14 F 0.00000 0.00000 0.50000 1.00000
  F15 F 0.50000 0.50000 0.00000 1.00000
  F16 F 0.50000 0.00000 0.50000 1.00000
  F17 F 0.75000 0.48576 0.81083 1.00000
  F18 F 0.25000 0.51424 0.18917 1.00000
  F19 F 0.25000 0.01424 0.31083 1.00000
  F20 F 0.75000 0.98576 0.68917 1.00000
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