Navigation

HEAS Data Platform · Materials Science Database

Hf(ScS2)2

Alexandria ALEX

Alex-ID: agm003461219 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf(ScS2)2
Alex-ID
agm003461219
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
138.57
ų
Cell a
3.6352
Å
Cell b
6.3375
Å
Cell c
6.3375
Å
α angle
108.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(ScS2)2
Hf
1.00 · 14.3%
Sc
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-2.1936
eV/atom
Corrected total energy
-54.4817
eV
Raw total energy
-51.8279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
3.1517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_30_spg65

Decomposition

Hf4ScS8 Sc3S4 HfS

Computed at

2022-02-19 23:57:51.527137

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: agm003461219).

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 agm003461219
data_agm003461219
_cell_length_a     3.63517
_cell_length_b     6.33754
_cell_length_c     6.33754
_cell_angle_alpha  108.36552
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.56759
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.24619 0.24619 1.00000
  S2 S 0.00000 0.25298 0.74702 1.00000
  S3 S 0.50000 0.75381 0.75381 1.00000
  S4 S 0.00000 0.74702 0.25298 1.00000
Get direct link