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HEAS Data Platform · Materials Science Database

KVHgI6

Alexandria ALEX

Alex-ID: agm005100253 · Space group: C2 (#5)

Basic Information

Formula
KVHgI6
Alex-ID
agm005100253
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
513.73
ų
Cell a
10.3430
Å
Cell b
10.3516
Å
Cell c
6.9556
Å
α angle
83.69
°
β angle
96.37
°
γ angle
45.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVHgI6
K
1.00 · 11.1%
V
1.00 · 11.1%
Hg
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.5713
eV/atom
Corrected total energy
-25.0240
eV
Raw total energy
-25.0240
eV

Electronic Structure

Indirect band gap
0.5846
eV
Direct band gap
0.5846
eV
DOS at Fermi level
-0.3041
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_125_spg5

Decomposition

HgI2 VI3 KI

Computed at

2022-12-16 02:49:46.002192

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: agm005100253).

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 agm005100253
data_agm005100253
_cell_length_a     10.34304
_cell_length_b     10.35160
_cell_length_c     6.95561
_cell_angle_alpha  83.68619
_cell_angle_beta   96.36543
_cell_angle_gamma  45.98581
_cell_volume       513.73114
_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 0.67937 0.68085 0.49896 1.00000
  V1 V 0.25090 0.25065 0.50070 1.00000
  Hg1 Hg 0.04220 0.04203 0.99903 1.00000
  I1 I 0.98209 0.35871 0.21832 1.00000
  I2 I 0.36029 0.98161 0.78360 1.00000
  I3 I 0.70869 0.32839 0.74783 1.00000
  I4 I 0.12214 0.52652 0.64800 1.00000
  I5 I 0.32757 0.70871 0.25058 1.00000
  I6 I 0.52652 0.12257 0.35289 1.00000
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