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HoSbH6

Alexandria ALEX

Alex-ID: agm076042286 · Space group: P1 (#1)

Basic Information

Formula
HoSbH6
Alex-ID
agm076042286
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.85
ų
Cell a
5.9774
Å
Cell b
5.2823
Å
Cell c
4.1746
Å
α angle
73.56
°
β angle
71.53
°
γ angle
54.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSbH6
Ho
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2853
eV/atom
Formation energy
-0.1116
eV/atom
Corrected total energy
-29.0317
eV
Raw total energy
-29.0317
eV

Electronic Structure

Indirect band gap
1.4623
eV
Direct band gap
1.9847
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_175_spg121

Decomposition

SbH3 HoH3

Computed at

2025-06-26 22:48:20

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: agm076042286).

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 agm076042286
data_agm076042286
_cell_length_a     5.97741
_cell_length_b     5.28228
_cell_length_c     4.17463
_cell_angle_alpha  73.56253
_cell_angle_beta   71.53042
_cell_angle_gamma  54.42298
_cell_volume       100.84965
_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 0.52256 0.42276 0.35025 1.00000
  Sb1 Sb 0.17955 0.18300 0.21735 1.00000
  H1 H 0.22907 0.83098 0.58002 1.00000
  H2 H 0.82681 0.87817 0.55451 1.00000
  H3 H 0.39155 0.84787 0.98519 1.00000
  H4 H 0.66268 0.35327 0.81004 1.00000
  H5 H 0.22546 0.36160 0.73780 1.00000
  H6 H 0.71231 0.87235 0.51484 1.00000
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