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HEAS Data Platform · Materials Science Database

KCaHgI5

Alexandria ALEX

Alex-ID: agm005068321 · Space group: C2/c (#15)

Basic Information

Formula
KCaHgI5
Alex-ID
agm005068321
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
742.68
ų
Cell a
8.5954
Å
Cell b
8.5954
Å
Cell c
11.4205
Å
α angle
104.40
°
β angle
104.40
°
γ angle
105.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaHgI5
K
2.00 · 12.5%
Ca
2.00 · 12.5%
Hg
2.00 · 12.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-1.0606
eV/atom
Corrected total energy
-39.4019
eV
Raw total energy
-39.4019
eV

Electronic Structure

Indirect band gap
1.7932
eV
Direct band gap
1.7932
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

K6CaI8 HgI2 CaI2

Computed at

2022-07-12 20:07:44.295926

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: agm005068321).

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 agm005068321
data_agm005068321
_cell_length_a     8.59538
_cell_length_b     8.59538
_cell_length_c     11.42046
_cell_angle_alpha  104.40280
_cell_angle_beta   104.40280
_cell_angle_gamma  105.22630
_cell_volume       742.68444
_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 0.34485 0.65515 0.25000 1.00000
  K2 K 0.65515 0.34485 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.68117 0.31883 0.25000 1.00000
  Hg2 Hg 0.31883 0.68117 0.75000 1.00000
  I1 I 0.08475 0.91525 0.25000 1.00000
  I2 I 0.91525 0.08475 0.75000 1.00000
  I3 I 0.91578 0.33570 0.11206 1.00000
  I4 I 0.08422 0.66430 0.88794 1.00000
  I5 I 0.66430 0.08422 0.38794 1.00000
  I6 I 0.33570 0.91578 0.61206 1.00000
  I7 I 0.73740 0.62989 0.44905 1.00000
  I8 I 0.26260 0.37011 0.55095 1.00000
  I9 I 0.37011 0.26260 0.05095 1.00000
  I10 I 0.62989 0.73740 0.94905 1.00000
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