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KRb2(NaHg)2

Alexandria ALEX

Alex-ID: agm024750490 · Space group: C2/m (#12)

Basic Information

Formula
KRb2(NaHg)2
Alex-ID
agm024750490
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.43
ų
Cell a
7.1321
Å
Cell b
7.1321
Å
Cell c
10.3643
Å
α angle
67.88
°
β angle
112.12
°
γ angle
137.90
°

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
0.0181
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-7.2941
eV
Raw total energy
-7.2941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

KNaHg RbNaHg Rb

Computed at

2025-04-18 15:38:22

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: agm024750490).

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 agm024750490
data_agm024750490
_cell_length_a     7.13214
_cell_length_b     7.13214
_cell_length_c     10.36427
_cell_angle_alpha  67.87988
_cell_angle_beta   112.12012
_cell_angle_gamma  137.89572
_cell_volume       323.43020
_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 0.64031 0.35969 0.26248 1.00000
  Rb2 Rb 0.35969 0.64031 0.73752 1.00000
  Na1 Na 0.13717 0.86283 0.94101 1.00000
  Na2 Na 0.86283 0.13717 0.05899 1.00000
  Hg1 Hg 0.65320 0.34680 0.75450 1.00000
  Hg2 Hg 0.34680 0.65320 0.24550 1.00000
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