Navigation

HEAS Data Platform · Materials Science Database

Cs2K4NaHg2

Alexandria ALEX

Alex-ID: agm004569490 · Space group: P-1 (#2)

Basic Information

Formula
Cs2K4NaHg2
Alex-ID
agm004569490
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
580.30
ų
Cell a
6.8832
Å
Cell b
9.1056
Å
Cell c
10.1534
Å
α angle
86.62
°
β angle
110.23
°
γ angle
78.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K4NaHg2
Cs
2.00 · 22.2%
K
4.00 · 44.4%
Na
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.0633
eV/atom
Corrected total energy
-8.7318
eV
Raw total energy
-8.7318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_311_spg2

Decomposition

K3Hg Cs2Na3Hg2 Cs

Computed at

2022-06-19 17:35:50.535718

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: agm004569490).

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 agm004569490
data_agm004569490
_cell_length_a     6.88319
_cell_length_b     9.10563
_cell_length_c     10.15335
_cell_angle_alpha  86.61537
_cell_angle_beta   110.23306
_cell_angle_gamma  78.83953
_cell_volume       580.29791
_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 0.17122 0.63215 0.32573 1.00000
  Cs2 Cs 0.82878 0.36785 0.67427 1.00000
  K1 K 0.51314 0.74669 0.92154 1.00000
  K2 K 0.82171 0.87341 0.60257 1.00000
  K3 K 0.48686 0.25331 0.07846 1.00000
  K4 K 0.17829 0.12659 0.39743 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.94574 0.36406 0.06225 1.00000
  Hg2 Hg 0.05426 0.63594 0.93775 1.00000
Get direct link