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Ho4ScSb4

Alexandria ALEX

Alex-ID: agm003597482 · Space group: I-42m (#121)

Basic Information

Formula
Ho4ScSb4
Alex-ID
agm003597482
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
334.63
ų
Cell a
7.1263
Å
Cell b
7.1263
Å
Cell c
8.2952
Å
α angle
115.44
°
β angle
115.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ScSb4
Ho
4.00 · 44.4%
Sc
1.00 · 11.1%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4823
eV/atom
Formation energy
-0.5418
eV/atom
Corrected total energy
-46.0117
eV
Raw total energy
-46.0117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7721
Total magnetisation
2.4483
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

HoScSb HoSb

Computed at

2022-04-05 23:39:42.665611

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: agm003597482).

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 agm003597482
data_agm003597482
_cell_length_a     7.12631
_cell_length_b     7.12631
_cell_length_c     8.29519
_cell_angle_alpha  115.43869
_cell_angle_beta   115.43869
_cell_angle_gamma  90.00000
_cell_volume       334.62975
_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 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.27443 0.27443 0.54885 1.00000
  Ho4 Ho 0.72557 0.72557 0.45115 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.63873 0.63873 0.74440 1.00000
  Sb2 Sb 0.36127 0.89433 0.25560 1.00000
  Sb3 Sb 0.10567 0.10567 0.74440 1.00000
  Sb4 Sb 0.89433 0.36127 0.25560 1.00000
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