Navigation

HEAS Data Platform · Materials Science Database

Ho(InHg2)6

Alexandria ALEX

Alex-ID: agm006111854 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ho(InHg2)6
Alex-ID
agm006111854
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
506.89
ų
Cell a
7.9804
Å
Cell b
7.9804
Å
Cell c
7.9804
Å
α angle
92.38
°
β angle
92.38
°
γ angle
92.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(InHg2)6
Ho
1.00 · 5.3%
In
6.00 · 31.6%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
0.0125
eV/atom
Corrected total energy
-25.2905
eV
Raw total energy
-25.2905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

HoIn3 Hg In

Computed at

2023-08-25 20:25:49.179530

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: agm006111854).

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 agm006111854
data_agm006111854
_cell_length_a     7.98043
_cell_length_b     7.98043
_cell_length_c     7.98043
_cell_angle_alpha  92.38401
_cell_angle_beta   92.38401
_cell_angle_gamma  92.38400
_cell_volume       506.89482
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  In1 In 0.14236 0.25731 0.71680 1.00000
  In2 In 0.74269 0.28320 0.85764 1.00000
  In3 In 0.28320 0.85764 0.74269 1.00000
  In4 In 0.85764 0.74269 0.28320 1.00000
  In5 In 0.25731 0.71680 0.14236 1.00000
  In6 In 0.71680 0.14236 0.25731 1.00000
  Hg1 Hg 0.48424 0.19076 0.55411 1.00000
  Hg2 Hg 0.19076 0.55411 0.48424 1.00000
  Hg3 Hg 0.55411 0.48424 0.19076 1.00000
  Hg4 Hg 0.51576 0.80924 0.44589 1.00000
  Hg5 Hg 0.80924 0.44589 0.51576 1.00000
  Hg6 Hg 0.44589 0.51576 0.80924 1.00000
  Hg7 Hg 0.84879 0.95106 0.62703 1.00000
  Hg8 Hg 0.37297 0.15121 0.04894 1.00000
  Hg9 Hg 0.04894 0.37297 0.15121 1.00000
  Hg10 Hg 0.15121 0.04894 0.37297 1.00000
  Hg11 Hg 0.62703 0.84879 0.95106 1.00000
  Hg12 Hg 0.95106 0.62703 0.84879 1.00000
Get direct link