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Rb2CdHgF6

Alexandria ALEX

Alex-ID: agm060095952 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb2CdHgF6
Alex-ID
agm060095952
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
373.10
ų
Cell a
6.4147
Å
Cell b
6.4122
Å
Cell c
11.1022
Å
α angle
90.00
°
β angle
125.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CdHgF6
Rb
4.00 · 20.0%
Cd
2.00 · 10.0%
Hg
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-2.4873
eV/atom
Corrected total energy
-73.2310
eV
Raw total energy
-73.2310
eV

Electronic Structure

Indirect band gap
1.9005
eV
Direct band gap
1.9005
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

RbHgF3 RbCdF3

Computed at

2024-12-21 11:08:44

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: agm060095952).

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 agm060095952
data_agm060095952
_cell_length_a     6.41472
_cell_length_b     6.41223
_cell_length_c     11.10222
_cell_angle_alpha  90.00000
_cell_angle_beta   125.21302
_cell_angle_gamma  90.00000
_cell_volume       373.10108
_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
  Rb1 Rb 0.74587 0.97705 0.24977 1.00000
  Rb2 Rb 0.74587 0.52295 0.74977 1.00000
  Rb3 Rb 0.25413 0.02295 0.75023 1.00000
  Rb4 Rb 0.25413 0.47705 0.25023 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  F1 F 0.25384 0.71566 0.02978 1.00000
  F2 F 0.25384 0.78434 0.52978 1.00000
  F3 F 0.74616 0.28434 0.97022 1.00000
  F4 F 0.74616 0.21566 0.47022 1.00000
  F5 F 0.68400 0.72353 0.46969 1.00000
  F6 F 0.68400 0.77647 0.96969 1.00000
  F7 F 0.31600 0.27647 0.53031 1.00000
  F8 F 0.31600 0.22353 0.03031 1.00000
  F9 F 0.80269 0.51216 0.24561 1.00000
  F10 F 0.80269 0.98784 0.74561 1.00000
  F11 F 0.19731 0.48784 0.75439 1.00000
  F12 F 0.19731 0.01216 0.25439 1.00000
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