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Ho5Sc2In5

Alexandria ALEX

Alex-ID: agm003374461 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Sc2In5
Alex-ID
agm003374461
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.24
ų
Cell a
5.0357
Å
Cell b
6.3065
Å
Cell c
11.7428
Å
α angle
109.17
°
β angle
90.00
°
γ angle
113.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Sc2In5
Ho
5.00 · 41.7%
Sc
2.00 · 16.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-52.8441
eV
Raw total energy
-52.8441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
12.3697
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Sc2In Ho4ScIn3 HoIn

Computed at

2022-02-08 21:22:51.911692

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: agm003374461).

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 agm003374461
data_agm003374461
_cell_length_a     5.03571
_cell_length_b     6.30649
_cell_length_c     11.74282
_cell_angle_alpha  109.16569
_cell_angle_beta   90.00000
_cell_angle_gamma  113.53121
_cell_volume       319.24121
_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 0.50000 1.00000
  Ho2 Ho 0.65442 0.30884 0.00025 1.00000
  Ho3 Ho 0.63138 0.26276 0.27226 1.00000
  Ho4 Ho 0.36862 0.73724 0.72774 1.00000
  Ho5 Ho 0.34558 0.69116 0.99975 1.00000
  Sc1 Sc 0.07520 0.15040 0.75940 1.00000
  Sc2 Sc 0.92480 0.84960 0.24060 1.00000
  In1 In 0.16435 0.32870 0.45876 1.00000
  In2 In 0.72395 0.44791 0.77046 1.00000
  In3 In 0.27605 0.55209 0.22954 1.00000
  In4 In 0.83565 0.67130 0.54124 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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