Navigation

HEAS Data Platform · Materials Science Database

Ho3Hg2Ir

Alexandria ALEX

Alex-ID: agm003419082 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Hg2Ir
Alex-ID
agm003419082
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.52
ų
Cell a
5.4603
Å
Cell b
7.6667
Å
Cell c
8.0933
Å
α angle
96.65
°
β angle
109.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Hg2Ir
Ho
6.00 · 50.0%
Hg
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.5214
eV/atom
Corrected total energy
-52.8934
eV
Raw total energy
-52.8934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
7.7987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_976_spg15

Decomposition

Ho6Hg5Ir Ho2HgIr

Computed at

2022-02-13 09:18:23.837750

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: agm003419082).

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 agm003419082
data_agm003419082
_cell_length_a     5.46027
_cell_length_b     7.66665
_cell_length_c     8.09332
_cell_angle_alpha  96.65073
_cell_angle_beta   109.71440
_cell_angle_gamma  90.00000
_cell_volume       316.52061
_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 0.49998 0.25000 0.00000 1.00000
  Ho2 Ho 0.50002 0.75000 1.00000 1.00000
  Ho3 Ho 0.13074 0.02850 0.26154 1.00000
  Ho4 Ho 0.86920 0.47150 0.73846 1.00000
  Ho5 Ho 0.13080 0.52850 0.26154 1.00000
  Ho6 Ho 0.86926 0.97150 0.73846 1.00000
  Hg1 Hg 0.69843 0.68305 0.39678 1.00000
  Hg2 Hg 0.69835 0.18305 0.39678 1.00000
  Hg3 Hg 0.30165 0.81695 0.60322 1.00000
  Hg4 Hg 0.30157 0.31695 0.60322 1.00000
  Ir1 Ir 0.00002 0.75000 0.00000 1.00000
  Ir2 Ir 0.99998 0.25000 1.00000 1.00000
Get direct link