Navigation

HEAS Data Platform · Materials Science Database

LiHfCuS3

Alexandria ALEX

Alex-ID: agm054741815 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LiHfCuS3
Alex-ID
agm054741815
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
221.97
ų
Cell a
6.1042
Å
Cell b
3.6511
Å
Cell c
9.9752
Å
α angle
90.00
°
β angle
93.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHfCuS3
Li
2.00 · 16.7%
Hf
2.00 · 16.7%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-1.5061
eV/atom
Corrected total energy
-74.8918
eV
Raw total energy
-70.9110
eV

Electronic Structure

Indirect band gap
0.6495
eV
Direct band gap
0.8994
eV
DOS at Fermi level
-0.0515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_404_spg11

Decomposition

Li2HfS3 HfCu2S3

Computed at

2025-01-04 12:13:18

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: agm054741815).

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 agm054741815
data_agm054741815
_cell_length_a     6.10419
_cell_length_b     3.65108
_cell_length_c     9.97517
_cell_angle_alpha  90.00000
_cell_angle_beta   93.18031
_cell_angle_gamma  90.00000
_cell_volume       221.97273
_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 0.21059 0.75000 0.43867 1.00000
  Li2 Li 0.78941 0.25000 0.56133 1.00000
  Hf1 Hf 0.54066 0.75000 0.17053 1.00000
  Hf2 Hf 0.45934 0.25000 0.82947 1.00000
  Cu1 Cu 0.08000 0.75000 0.74497 1.00000
  Cu2 Cu 0.92000 0.25000 0.25503 1.00000
  S1 S 0.29666 0.25000 0.26353 1.00000
  S2 S 0.70334 0.75000 0.73647 1.00000
  S3 S 0.79170 0.75000 0.37409 1.00000
  S4 S 0.20830 0.25000 0.62591 1.00000
  S5 S 0.74114 0.25000 0.04612 1.00000
  S6 S 0.25886 0.75000 0.95388 1.00000
Get direct link