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KRb2HgF5

Alexandria ALEX

Alex-ID: agm005146191 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
KRb2HgF5
Alex-ID
agm005146191
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.14
ų
Cell a
4.5370
Å
Cell b
6.4662
Å
Cell c
7.8240
Å
α angle
114.41
°
β angle
106.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2HgF5
K
1.00 · 11.1%
Rb
2.00 · 22.2%
Hg
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-2.5060
eV/atom
Corrected total energy
-33.0548
eV
Raw total energy
-33.0548
eV

Electronic Structure

Indirect band gap
2.3892
eV
Direct band gap
2.7332
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Rb6HgF8 Rb2HgF4 K6HgF8

Computed at

2023-01-20 13:05:18.880285

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: agm005146191).

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 agm005146191
data_agm005146191
_cell_length_a     4.53699
_cell_length_b     6.46616
_cell_length_c     7.82396
_cell_angle_alpha  114.40777
_cell_angle_beta   106.85446
_cell_angle_gamma  90.00000
_cell_volume       198.13921
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  Rb1 Rb 0.21017 0.21017 0.42034 1.00000
  Rb2 Rb 0.78983 0.78983 0.57966 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  F1 F 0.62660 0.87816 0.25320 1.00000
  F2 F 0.37340 0.12184 0.74680 1.00000
  F3 F 0.37340 0.62496 0.74680 1.00000
  F4 F 0.62660 0.37504 0.25320 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
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