Navigation

HEAS Data Platform · Materials Science Database

HfSc2Si

Alexandria ALEX

Alex-ID: agm002891981 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
HfSc2Si
Alex-ID
agm002891981
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
172.95
ų
Cell a
7.8855
Å
Cell b
7.8855
Å
Cell c
6.2311
Å
α angle
50.75
°
β angle
50.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc2Si
Sc
4.00 · 50.0%
Si
2.00 · 25.0%
Hf
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6005
eV/atom
Formation energy
0.0645
eV/atom
Corrected total energy
-55.5627
eV
Raw total energy
-55.5626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sc5Si3 Hf2Si Sc

Computed at

2016-01-08 18:43:20

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: agm002891981).

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 agm002891981
data_agm002891981
_cell_length_a     7.88548
_cell_length_b     7.88548
_cell_length_c     6.23109
_cell_angle_alpha  50.74650
_cell_angle_beta   50.74650
_cell_angle_gamma  90.00000
_cell_volume       172.94886
_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
  Sc1 Sc 0.58062 0.12500 0.25000 1.00000
  Sc2 Sc 0.16938 0.62500 0.25000 1.00000
  Sc3 Sc 0.37500 0.41938 0.75000 1.00000
  Sc4 Sc 0.87500 0.83062 0.75000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
Get direct link