Navigation

HEAS Data Platform · Materials Science Database

Ho4In2Hg

Alexandria ALEX

Alex-ID: agm006019137 · Space group: R-3m (#166)

Basic Information

Formula
Ho4In2Hg
Alex-ID
agm006019137
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.77
ų
Cell a
5.2264
Å
Cell b
5.2264
Å
Cell c
9.0077
Å
α angle
73.14
°
β angle
73.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4In2Hg
Hg
1.00 · 14.3%
Ho
4.00 · 57.1%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-0.2928
eV/atom
Corrected total energy
-26.2637
eV
Raw total energy
-26.2637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1823
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Ho5In3Hg Ho5In3 HoHg

Computed at

2023-09-29 07:57:33

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: agm006019137).

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 agm006019137
data_agm006019137
_cell_length_a     5.22638
_cell_length_b     5.22638
_cell_length_c     9.00774
_cell_angle_alpha  73.13576
_cell_angle_beta   73.13576
_cell_angle_gamma  60.00000
_cell_volume       200.77131
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.87294 0.87294 0.38118 1.00000
  Ho2 Ho 0.12706 0.12706 0.61882 1.00000
  Ho3 Ho 0.62135 0.62135 0.13594 1.00000
  Ho4 Ho 0.37865 0.37865 0.86406 1.00000
  In1 In 0.75076 0.75076 0.74773 1.00000
  In2 In 0.24924 0.24924 0.25227 1.00000
Get direct link