Navigation

HEAS Data Platform · Materials Science Database

Cs3K3Hg4

Alexandria ALEX

Alex-ID: agm008567902 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Cs3K3Hg4
Alex-ID
agm008567902
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
506.57
ų
Cell a
9.7577
Å
Cell b
9.7577
Å
Cell c
5.3204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K3Hg4
Cs
3.00 · 30.0%
K
3.00 · 30.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.1586
eV/atom
Corrected total energy
-8.9058
eV
Raw total energy
-8.9058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0691
eV
DOS at Fermi level
7.3301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

K5Hg3 KHg Cs2Hg

Computed at

2024-03-17 05:56:00.556936

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: agm008567902).

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 agm008567902
data_agm008567902
_cell_length_a     9.75768
_cell_length_b     9.75768
_cell_length_c     5.32044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.93957
_cell_volume       506.57075
_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 0.99829 0.49766 0.00000 1.00000
  Cs2 Cs 0.50234 0.00171 0.00000 1.00000
  Cs3 Cs 0.16636 0.83364 0.50000 1.00000
  K1 K 0.83297 0.16703 0.50000 1.00000
  K2 K 0.66295 0.65958 0.50000 1.00000
  K3 K 0.34042 0.33705 0.50000 1.00000
  Hg1 Hg 0.61445 0.38555 0.00000 1.00000
  Hg2 Hg 0.39410 0.60590 0.00000 1.00000
  Hg3 Hg 0.10822 0.12011 0.00000 1.00000
  Hg4 Hg 0.87989 0.89178 0.00000 1.00000
Get direct link