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CsRhF8

Alexandria ALEX

Alex-ID: agm078464580 · Space group: Pnnm (#58)

Basic Information

Formula
CsRhF8
Alex-ID
agm078464580
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
510.01
ų
Cell a
6.3487
Å
Cell b
8.2956
Å
Cell c
9.6839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRhF8
Cs
2.00 · 10.0%
Rh
2.00 · 10.0%
F
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.8431
eV/atom
Corrected total energy
-76.0072
eV
Raw total energy
-76.0071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.1369
Total magnetisation
4.0003
μB

Additional Information

Prototype ID

ABC8_345_spg58

Decomposition

CsF5 CsRhF6 RhF6

Computed at

2025-01-09 13:36:40

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: agm078464580).

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 agm078464580
data_agm078464580
_cell_length_a     6.34868
_cell_length_b     8.29557
_cell_length_c     9.68392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.01219
_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 0.00000 0.49950 1.00000
  Cs2 Cs 0.50000 0.50000 0.99950 1.00000
  Rh1 Rh 0.00000 0.00000 0.99959 1.00000
  Rh2 Rh 0.50000 0.50000 0.49959 1.00000
  F1 F 0.22915 0.14669 0.99957 1.00000
  F2 F 0.77085 0.85331 0.99957 1.00000
  F3 F 0.80332 0.17524 0.99965 1.00000
  F4 F 0.19668 0.82476 0.99965 1.00000
  F5 F 0.69668 0.67524 0.49965 1.00000
  F6 F 0.30332 0.32476 0.49965 1.00000
  F7 F 0.27085 0.64669 0.49957 1.00000
  F8 F 0.72915 0.35331 0.49957 1.00000
  F9 F 0.00000 0.00000 0.80354 1.00000
  F10 F 0.00000 0.00000 0.19565 1.00000
  F11 F 0.50000 0.50000 0.30354 1.00000
  F12 F 0.50000 0.50000 0.69565 1.00000
  F13 F 0.46201 0.08673 0.50167 1.00000
  F14 F 0.53799 0.91327 0.50167 1.00000
  F15 F 0.96201 0.41327 0.00167 1.00000
  F16 F 0.03799 0.58673 0.00167 1.00000
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