Navigation

HEAS Data Platform · Materials Science Database

K2CuHgI5

Alexandria ALEX

Alex-ID: agm005158252 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2CuHgI5
Alex-ID
agm005158252
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
718.52
ų
Cell a
4.6166
Å
Cell b
10.5413
Å
Cell c
15.1319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CuHgI5
K
4.00 · 22.2%
Cu
2.00 · 11.1%
Hg
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.7419
eV/atom
Corrected total energy
-42.3052
eV
Raw total energy
-42.3051
eV

Electronic Structure

Indirect band gap
0.6106
eV
Direct band gap
0.6106
eV
DOS at Fermi level
-0.3792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

HgI2 Cu3I4 KI Cu

Computed at

2023-01-08 03:24:27.487735

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: agm005158252).

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 agm005158252
data_agm005158252
_cell_length_a     4.61660
_cell_length_b     10.54127
_cell_length_c     15.13186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.64898
_cell_volume       718.51772
_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
  K1 K 0.87393 0.74786 0.83153 1.00000
  K2 K 0.12253 0.24505 0.71045 1.00000
  K3 K 0.12607 0.25214 0.33153 1.00000
  K4 K 0.87747 0.75495 0.21045 1.00000
  Cu1 Cu 0.57141 0.14281 0.91022 1.00000
  Cu2 Cu 0.42859 0.85719 0.41022 1.00000
  Hg1 Hg 0.79154 0.58308 0.53326 1.00000
  Hg2 Hg 0.20846 0.41692 0.03326 1.00000
  I1 I 0.34870 0.69739 0.01968 1.00000
  I2 I 0.69883 0.39765 0.87280 1.00000
  I3 I 0.49788 0.99576 0.77332 1.00000
  I4 I 0.29602 0.59204 0.66957 1.00000
  I5 I 0.93265 0.86530 0.50313 1.00000
  I6 I 0.65130 0.30261 0.51968 1.00000
  I7 I 0.30117 0.60235 0.37280 1.00000
  I8 I 0.50212 0.00424 0.27332 1.00000
  I9 I 0.70398 0.40796 0.16957 1.00000
  I10 I 0.06735 0.13470 0.00313 1.00000
Get direct link