Navigation

HEAS Data Platform · Materials Science Database

Ho3Sb2H9

Alexandria ALEX

Alex-ID: agm006200166 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Sb2H9
Alex-ID
agm006200166
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.00
ų
Cell a
4.2524
Å
Cell b
8.0091
Å
Cell c
5.6797
Å
α angle
109.88
°
β angle
89.75
°
γ angle
104.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sb2H9
Sb
2.00 · 14.3%
Ho
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3246
eV/atom
Formation energy
-0.2877
eV/atom
Corrected total energy
-55.1659
eV
Raw total energy
-55.1659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0960
eV
DOS at Fermi level
3.5984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_507_spg1

Decomposition

HoH3 Sb

Computed at

2024-02-02 09:41:29

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: agm006200166).

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 agm006200166
data_agm006200166
_cell_length_a     4.25241
_cell_length_b     8.00906
_cell_length_c     5.67966
_cell_angle_alpha  109.87785
_cell_angle_beta   89.74826
_cell_angle_gamma  104.96263
_cell_volume       175.00206
_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
  Sb1 Sb 0.27379 0.55164 0.71513 1.00000
  Sb2 Sb 0.72621 0.44836 0.28487 1.00000
  Ho1 Ho 0.40000 0.79880 0.29987 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.60000 0.20120 0.70013 1.00000
  H1 H 0.89203 0.78311 0.15956 1.00000
  H2 H 0.77332 0.05774 0.35709 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.22668 0.94226 0.64291 1.00000
  H5 H 0.71857 0.94141 0.64164 1.00000
  H6 H 0.28143 0.05859 0.35836 1.00000
  H7 H 0.10797 0.21689 0.84044 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
Get direct link