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CsHgRhF6

Alexandria ALEX

Alex-ID: agm066492736 · Space group: Imma (#74)

Basic Information

Formula
CsHgRhF6
Alex-ID
agm066492736
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
323.14
ų
Cell a
7.6785
Å
Cell b
7.6795
Å
Cell c
7.6825
Å
α angle
91.07
°
β angle
120.80
°
γ angle
117.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHgRhF6
Cs
2.00 · 11.1%
Hg
2.00 · 11.1%
Rh
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-2.1401
eV/atom
Corrected total energy
-72.7052
eV
Raw total energy
-72.7052
eV

Electronic Structure

Indirect band gap
0.8504
eV
Direct band gap
0.8504
eV
DOS at Fermi level
-0.2991
Total magnetisation
0.1573
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

CsHgRhF6

Computed at

2024-12-05 04:29:18

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: agm066492736).

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 agm066492736
data_agm066492736
_cell_length_a     7.67847
_cell_length_b     7.67951
_cell_length_c     7.68252
_cell_angle_alpha  91.06637
_cell_angle_beta   120.80437
_cell_angle_gamma  117.94902
_cell_volume       323.13613
_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 0.25011 0.85314 0.10302 1.00000
  Cs2 Cs 0.74989 0.14686 0.89698 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  F1 F 0.75040 0.56041 0.30989 1.00000
  F2 F 0.75001 0.85066 0.60022 1.00000
  F3 F 0.65362 0.80903 0.10611 1.00000
  F4 F 0.84490 0.45172 0.65425 1.00000
  F5 F 0.29717 0.45150 0.10652 1.00000
  F6 F 0.20269 0.80906 0.65490 1.00000
  F7 F 0.24960 0.43959 0.69011 1.00000
  F8 F 0.24999 0.14934 0.39978 1.00000
  F9 F 0.34638 0.19097 0.89389 1.00000
  F10 F 0.15510 0.54828 0.34575 1.00000
  F11 F 0.70283 0.54850 0.89348 1.00000
  F12 F 0.79731 0.19094 0.34510 1.00000
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