Navigation

HEAS Data Platform · Materials Science Database

Ho3Sb

Alexandria ALEX

Alex-ID: agm003296647 · Space group: I-4 (#82)

Basic Information

Formula
Ho3Sb
Alex-ID
agm003296647
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
467.93
ų
Cell a
6.0827
Å
Cell b
9.2832
Å
Cell c
9.2832
Å
α angle
83.84
°
β angle
70.88
°
γ angle
70.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sb
Ho
12.00 · 75.0%
Sb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.5543
eV/atom
Corrected total energy
-80.3005
eV
Raw total energy
-80.3005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
21.7808
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

Ho5Sb3 Ho

Computed at

2022-01-17 10:15:10.551652

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: agm003296647).

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 agm003296647
data_agm003296647
_cell_length_a     6.08266
_cell_length_b     9.28321
_cell_length_c     9.28321
_cell_angle_alpha  83.83845
_cell_angle_beta   70.87586
_cell_angle_gamma  70.87586
_cell_volume       467.92856
_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 0.36744 0.97210 0.81132 1.00000
  Ho2 Ho 0.15086 0.02790 0.18868 1.00000
  Ho3 Ho 0.82124 0.81132 0.02790 1.00000
  Ho4 Ho 0.66047 0.18868 0.97210 1.00000
  Ho5 Ho 0.55485 0.32385 0.60800 1.00000
  Ho6 Ho 0.48670 0.67615 0.39200 1.00000
  Ho7 Ho 0.83715 0.60800 0.67615 1.00000
  Ho8 Ho 0.12130 0.39200 0.32385 1.00000
  Ho9 Ho 0.96656 0.95878 0.60882 1.00000
  Ho10 Ho 0.53416 0.04122 0.39118 1.00000
  Ho11 Ho 0.42462 0.60882 0.04122 1.00000
  Ho12 Ho 0.07466 0.39118 0.95878 1.00000
  Sb1 Sb 0.06988 0.25624 0.65317 1.00000
  Sb2 Sb 0.97929 0.74376 0.34683 1.00000
  Sb3 Sb 0.27695 0.65317 0.74376 1.00000
  Sb4 Sb 0.67388 0.34683 0.25624 1.00000
Get direct link