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KIn3Hg8

Alexandria ALEX

Alex-ID: agm005963350 · Space group: P-1 (#2)

Basic Information

Formula
KIn3Hg8
Alex-ID
agm005963350
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.57
ų
Cell a
5.8623
Å
Cell b
7.2836
Å
Cell c
9.0325
Å
α angle
84.49
°
β angle
102.65
°
γ angle
114.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn3Hg8
K
1.00 · 8.3%
In
3.00 · 25.0%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.0181
eV/atom
Corrected total energy
-12.5160
eV
Raw total energy
-12.5160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
3.2357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_360_spg2

Decomposition

K2Hg7 Hg In

Computed at

2023-09-14 10:57:40

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: agm005963350).

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 agm005963350
data_agm005963350
_cell_length_a     5.86231
_cell_length_b     7.28364
_cell_length_c     9.03248
_cell_angle_alpha  84.49459
_cell_angle_beta   102.65315
_cell_angle_gamma  114.81316
_cell_volume       341.56654
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.62431 0.25799 0.48720 1.00000
  In3 In 0.37569 0.74201 0.51280 1.00000
  Hg1 Hg 0.31443 0.62733 0.99392 1.00000
  Hg2 Hg 0.18019 0.38233 0.28892 1.00000
  Hg3 Hg 0.54948 0.98509 0.22016 1.00000
  Hg4 Hg 0.68557 0.37267 0.00608 1.00000
  Hg5 Hg 0.45052 0.01491 0.77984 1.00000
  Hg6 Hg 0.81981 0.61767 0.71108 1.00000
  Hg7 Hg 0.18149 0.36272 0.71465 1.00000
  Hg8 Hg 0.81851 0.63728 0.28535 1.00000
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