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Cs2K4Cd2Hg

Alexandria ALEX

Alex-ID: agm004569348 · Space group: P-1 (#2)

Basic Information

Formula
Cs2K4Cd2Hg
Alex-ID
agm004569348
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
538.16
ų
Cell a
6.1716
Å
Cell b
8.6481
Å
Cell c
11.8685
Å
α angle
116.82
°
β angle
103.85
°
γ angle
73.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K4Cd2Hg
Cs
2.00 · 22.2%
K
4.00 · 44.4%
Cd
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.0434
eV/atom
Corrected total energy
-8.7200
eV
Raw total energy
-8.7200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
7.1757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_252_spg12

Decomposition

K2Cd3 K3Hg Cs2Hg Cs

Computed at

2022-06-19 15:47:19.439209

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: agm004569348).

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 agm004569348
data_agm004569348
_cell_length_a     6.17164
_cell_length_b     8.64813
_cell_length_c     11.86846
_cell_angle_alpha  116.82157
_cell_angle_beta   103.84507
_cell_angle_gamma  73.83343
_cell_volume       538.15746
_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 0.34458 0.66390 0.31511 1.00000
  Cs2 Cs 0.65542 0.33610 0.68489 1.00000
  K1 K 0.59530 0.84071 0.09002 1.00000
  K2 K 0.97884 0.75558 0.67658 1.00000
  K3 K 0.40470 0.15929 0.90998 1.00000
  K4 K 0.02116 0.24442 0.32342 1.00000
  Cd1 Cd 0.89078 0.39194 0.05009 1.00000
  Cd2 Cd 0.10922 0.60806 0.94991 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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