Navigation

HEAS Data Platform · Materials Science Database

Ho5(HgSb)2

Alexandria ALEX

Alex-ID: agm009554258 · Space group: Cmce (#64)

Basic Information

Formula
Ho5(HgSb)2
Alex-ID
agm009554258
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
498.28
ų
Cell a
8.7804
Å
Cell b
8.7804
Å
Cell c
7.9398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(HgSb)2
Ho
10.00 · 55.6%
Hg
4.00 · 22.2%
Sb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.7041
eV/atom
Corrected total energy
-76.3922
eV
Raw total energy
-76.3922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_516_spg64

Decomposition

Ho5Sb3 HoHg HoSb

Computed at

2024-03-31 23:53:44

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: agm009554258).

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 agm009554258
data_agm009554258
_cell_length_a     8.78045
_cell_length_b     8.78045
_cell_length_c     7.93978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.51022
_cell_volume       498.27872
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.30343 0.03248 0.16292 1.00000
  Ho4 Ho 0.96752 0.69657 0.83708 1.00000
  Ho5 Ho 0.46752 0.19657 0.66292 1.00000
  Ho6 Ho 0.80343 0.53248 0.33708 1.00000
  Ho7 Ho 0.69657 0.96752 0.83708 1.00000
  Ho8 Ho 0.03248 0.30343 0.16292 1.00000
  Ho9 Ho 0.53248 0.80343 0.33708 1.00000
  Ho10 Ho 0.19657 0.46752 0.66292 1.00000
  Hg1 Hg 0.36542 0.36542 0.36828 1.00000
  Hg2 Hg 0.63458 0.63458 0.63172 1.00000
  Hg3 Hg 0.13458 0.13458 0.86828 1.00000
  Hg4 Hg 0.86542 0.86542 0.13172 1.00000
  Sb1 Sb 0.70410 0.29590 0.00000 1.00000
  Sb2 Sb 0.20410 0.79590 0.50000 1.00000
  Sb3 Sb 0.29590 0.70410 0.00000 1.00000
  Sb4 Sb 0.79590 0.20410 0.50000 1.00000
Get direct link