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Cs2K2NaHg4

Alexandria ALEX

Alex-ID: agm004568596 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2K2NaHg4
Alex-ID
agm004568596
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
407.55
ų
Cell a
8.2134
Å
Cell b
8.2134
Å
Cell c
8.2134
Å
α angle
95.23
°
β angle
117.03
°
γ angle
117.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K2NaHg4
Cs
2.00 · 22.2%
K
2.00 · 22.2%
Na
1.00 · 11.1%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.1116
eV/atom
Corrected total energy
-7.6845
eV
Raw total energy
-7.6845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

CsHg KHg Cs2Na3Hg2

Computed at

2022-06-19 16:59:07.408267

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: agm004568596).

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 agm004568596
data_agm004568596
_cell_length_a     8.21339
_cell_length_b     8.21339
_cell_length_c     8.21339
_cell_angle_alpha  95.23024
_cell_angle_beta   117.02768
_cell_angle_gamma  117.02768
_cell_volume       407.55331
_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 0.50000 0.75000 0.25000 1.00000
  Cs2 Cs 0.50000 0.25000 0.75000 1.00000
  K1 K 1.00000 0.68350 0.68350 1.00000
  K2 K 0.00000 0.31650 0.31650 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.73956 0.26044 1.00000
  Hg2 Hg 0.47913 0.73956 0.73956 1.00000
  Hg3 Hg 0.00000 0.26044 0.73956 1.00000
  Hg4 Hg 0.52087 0.26044 0.26044 1.00000
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