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KRb2(NaHg)2

Alexandria ALEX

Alex-ID: agm004544155 · Space group: C2/m (#12)

Basic Information

Formula
KRb2(NaHg)2
Alex-ID
agm004544155
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.51
ų
Cell a
5.5586
Å
Cell b
7.1307
Å
Cell c
10.5973
Å
α angle
112.93
°
β angle
90.00
°
γ angle
112.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2(NaHg)2
K
1.00 · 14.3%
Rb
2.00 · 28.6%
Na
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.0884
eV/atom
Corrected total energy
-7.0162
eV
Raw total energy
-7.0162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_359_spg12

Decomposition

KNaHg RbNaHg Rb

Computed at

2022-06-22 07:59:06.725095

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: agm004544155).

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 agm004544155
data_agm004544155
_cell_length_a     5.55861
_cell_length_b     7.13067
_cell_length_c     10.59729
_cell_angle_alpha  112.92518
_cell_angle_beta   90.00000
_cell_angle_gamma  112.94006
_cell_volume       350.51343
_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 0.00000 0.50000 1.00000
  Rb1 Rb 0.59340 0.18681 0.86229 1.00000
  Rb2 Rb 0.40660 0.81319 0.13771 1.00000
  Na1 Na 0.75481 0.50962 0.60095 1.00000
  Na2 Na 0.24519 0.49038 0.39905 1.00000
  Hg1 Hg 0.72451 0.44901 0.25148 1.00000
  Hg2 Hg 0.27549 0.55099 0.74852 1.00000
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