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HoScSi

Alexandria ALEX

Alex-ID: agm005673564 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
HoScSi
Alex-ID
agm005673564
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
135.16
ų
Cell a
4.1812
Å
Cell b
4.1812
Å
Cell c
7.7311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoScSi
Ho
2.00 · 33.3%
Sc
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.6268
eV/atom
Corrected total energy
-36.4268
eV
Raw total energy
-36.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.0562
Total magnetisation
0.0048
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Ho3Sc2Si3 Sc5Si3 Ho

Computed at

2023-06-18 10:59:45.222069

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: agm005673564).

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 agm005673564
data_agm005673564
_cell_length_a     4.18121
_cell_length_b     4.18121
_cell_length_c     7.73109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.15910
_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 0.75000 0.75000 0.35329 1.00000
  Ho2 Ho 0.25000 0.25000 0.64671 1.00000
  Sc1 Sc 0.25000 0.75000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.00000 1.00000
  Si1 Si 0.25000 0.25000 0.25703 1.00000
  Si2 Si 0.75000 0.75000 0.74297 1.00000
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