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Y(HfS2)4

Alexandria ALEX

Alex-ID: agm060192874 · Space group: R-3m (#166)

Basic Information

Formula
Y(HfS2)4
Alex-ID
agm060192874
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
289.44
ų
Cell a
7.6518
Å
Cell b
7.6518
Å
Cell c
7.6518
Å
α angle
56.27
°
β angle
56.27
°
γ angle
56.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(HfS2)4
Y
1.00 · 7.7%
Hf
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0921
eV/atom
Corrected total energy
-106.4938
eV
Raw total energy
-101.1862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

Y(HfS2)4

Computed at

2024-12-30 04:04:10

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: agm060192874).

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 agm060192874
data_agm060192874
_cell_length_a     7.65176
_cell_length_b     7.65176
_cell_length_c     7.65176
_cell_angle_alpha  56.26837
_cell_angle_beta   56.26837
_cell_angle_gamma  56.26837
_cell_volume       289.43507
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  Hf4 Hf 0.00000 0.00000 0.00000 1.00000
  S1 S 0.24838 0.75719 0.75719 1.00000
  S2 S 0.24281 0.24281 0.75162 1.00000
  S3 S 0.75162 0.24281 0.24281 1.00000
  S4 S 0.24281 0.75162 0.24281 1.00000
  S5 S 0.25768 0.25768 0.25768 1.00000
  S6 S 0.74232 0.74232 0.74232 1.00000
  S7 S 0.75719 0.24838 0.75719 1.00000
  S8 S 0.75719 0.75719 0.24838 1.00000
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