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Li(HfS2)2

Alexandria ALEX

Alex-ID: agm044360935 · Space group: C2/m (#12)

Basic Information

Formula
Li(HfS2)2
Alex-ID
agm044360935
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.07
ų
Cell a
7.3057
Å
Cell b
7.3057
Å
Cell c
6.2136
Å
α angle
64.98
°
β angle
115.02
°
γ angle
151.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(HfS2)2
Li
1.00 · 14.3%
Hf
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9477
eV/atom
Corrected total energy
-51.9644
eV
Raw total energy
-49.3106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Li(HfS2)2

Computed at

2025-04-18 12:23:01

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: agm044360935).

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 agm044360935
data_agm044360935
_cell_length_a     7.30569
_cell_length_b     7.30569
_cell_length_c     6.21362
_cell_angle_alpha  64.97912
_cell_angle_beta   115.02088
_cell_angle_gamma  151.57029
_cell_volume       142.06673
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.25542 0.74458 0.26046 1.00000
  Hf2 Hf 0.74458 0.25542 0.73954 1.00000
  S1 S 0.87055 0.12945 0.54178 1.00000
  S2 S 0.36692 0.63308 0.02772 1.00000
  S3 S 0.12945 0.87055 0.45822 1.00000
  S4 S 0.63308 0.36692 0.97228 1.00000
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