Navigation

HEAS Data Platform · Materials Science Database

Cs5K2CdHg2

Alexandria ALEX

Alex-ID: agm005137085 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs5K2CdHg2
Alex-ID
agm005137085
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
1,319.85
ų
Cell a
5.0703
Å
Cell b
16.1342
Å
Cell c
16.1342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K2CdHg2
Cs
10.00 · 50.0%
K
4.00 · 20.0%
Cd
2.00 · 10.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.0775
eV/atom
Corrected total energy
-17.8145
eV
Raw total energy
-17.8145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9287
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

K2Cd3 K3Hg Cs2Hg Cs

Computed at

2022-07-14 21:00:28.619556

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: agm005137085).

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 agm005137085
data_agm005137085
_cell_length_a     5.07027
_cell_length_b     16.13420
_cell_length_c     16.13420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1319.85314
_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 0.19806 0.05586 1.00000
  Cs2 Cs 0.50000 0.80194 0.94414 1.00000
  Cs3 Cs 0.50000 0.05586 0.80194 1.00000
  Cs4 Cs 0.50000 0.69806 0.44414 1.00000
  Cs5 Cs 0.50000 0.94414 0.19806 1.00000
  Cs6 Cs 0.50000 0.30194 0.55586 1.00000
  Cs7 Cs 0.50000 0.55586 0.69806 1.00000
  Cs8 Cs 0.50000 0.44414 0.30194 1.00000
  Cs9 Cs 0.50000 0.50000 0.00000 1.00000
  Cs10 Cs 0.50000 0.00000 0.50000 1.00000
  K1 K 0.00000 0.68689 0.18689 1.00000
  K2 K 0.00000 0.31311 0.81311 1.00000
  K3 K 0.00000 0.18689 0.31311 1.00000
  K4 K 0.00000 0.81311 0.68689 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.13595 0.63595 1.00000
  Hg2 Hg 0.00000 0.86405 0.36405 1.00000
  Hg3 Hg 0.00000 0.63595 0.86405 1.00000
  Hg4 Hg 0.00000 0.36405 0.13595 1.00000
Get direct link