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Cs3K6Hg5

Alexandria ALEX

Alex-ID: agm005715664 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs3K6Hg5
Alex-ID
agm005715664
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,428.28
ų
Cell a
5.6295
Å
Cell b
13.7386
Å
Cell c
18.4670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K6Hg5
Cs
6.00 · 21.4%
K
12.00 · 42.9%
Hg
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.1291
eV/atom
Corrected total energy
-25.5896
eV
Raw total energy
-25.5896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

K5Hg3 K3Hg Cs2Hg

Computed at

2023-06-30 13:23:23.772054

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: agm005715664).

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 agm005715664
data_agm005715664
_cell_length_a     5.62954
_cell_length_b     13.73864
_cell_length_c     18.46699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1428.27717
_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 0.00000 0.24598 0.70351 1.00000
  Cs2 Cs 0.50000 0.75402 0.20351 1.00000
  Cs3 Cs 0.50000 0.75402 0.79649 1.00000
  Cs4 Cs 0.00000 0.27279 0.00000 1.00000
  Cs5 Cs 0.50000 0.72721 0.50000 1.00000
  Cs6 Cs 0.00000 0.24598 0.29649 1.00000
  K1 K 0.00000 0.98368 0.84030 1.00000
  K2 K 0.50000 0.01632 0.65970 1.00000
  K3 K 0.50000 0.42334 0.82506 1.00000
  K4 K 0.50000 0.61408 0.00000 1.00000
  K5 K 0.00000 0.38592 0.50000 1.00000
  K6 K 0.00000 0.57666 0.67494 1.00000
  K7 K 0.00000 0.57666 0.32506 1.00000
  K8 K 0.50000 0.97318 0.00000 1.00000
  K9 K 0.00000 0.98368 0.15970 1.00000
  K10 K 0.50000 0.42334 0.17494 1.00000
  K11 K 0.00000 0.02682 0.50000 1.00000
  K12 K 0.50000 0.01632 0.34030 1.00000
  Hg1 Hg 0.00000 0.58945 0.87992 1.00000
  Hg2 Hg 0.00000 0.84463 0.65483 1.00000
  Hg3 Hg 0.00000 0.77996 0.00000 1.00000
  Hg4 Hg 0.50000 0.41055 0.62008 1.00000
  Hg5 Hg 0.50000 0.22004 0.50000 1.00000
  Hg6 Hg 0.00000 0.58945 0.12008 1.00000
  Hg7 Hg 0.50000 0.41055 0.37992 1.00000
  Hg8 Hg 0.00000 0.84463 0.34517 1.00000
  Hg9 Hg 0.50000 0.15537 0.84517 1.00000
  Hg10 Hg 0.50000 0.15537 0.15483 1.00000
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