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HoSc5Sb6

Alexandria ALEX

Alex-ID: agm033149646 · Space group: C2/m (#12)

Basic Information

Formula
HoSc5Sb6
Alex-ID
agm033149646
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.27
ų
Cell a
9.3840
Å
Cell b
9.3840
Å
Cell c
8.4027
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc5Sb6
Ho
1.00 · 8.3%
Sc
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.9624
eV/atom
Corrected total energy
-72.5192
eV
Raw total energy
-72.5192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
2.0848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ScSb HoSb

Computed at

2025-03-07 12:08:24

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: agm033149646).

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 agm033149646
data_agm033149646
_cell_length_a     9.38400
_cell_length_b     9.38400
_cell_length_c     8.40266
_cell_angle_alpha  77.04138
_cell_angle_beta   102.95862
_cell_angle_gamma  154.12290
_cell_volume       314.27387
_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 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.16481 0.83519 0.33193 1.00000
  Sc3 Sc 0.83519 0.16481 0.66807 1.00000
  Sc4 Sc 0.16754 0.83246 0.83405 1.00000
  Sc5 Sc 0.83246 0.16754 0.16595 1.00000
  Sb1 Sb 0.67089 0.32911 0.58552 1.00000
  Sb2 Sb 0.33327 0.66673 0.91683 1.00000
  Sb3 Sb 0.32911 0.67089 0.41448 1.00000
  Sb4 Sb 0.99894 0.00106 0.23973 1.00000
  Sb5 Sb 0.00106 0.99894 0.76027 1.00000
  Sb6 Sb 0.66673 0.33327 0.08317 1.00000
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