Navigation

HEAS Data Platform · Materials Science Database

Li3HfNp3S8

Alexandria ALEX

Alex-ID: agm004694530 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3HfNp3S8
Alex-ID
agm004694530
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.29
ų
Cell a
7.7711
Å
Cell b
7.7712
Å
Cell c
7.6077
Å
α angle
120.72
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3HfNp3S8
Li
3.00 · 20.0%
Hf
1.00 · 6.7%
Np
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-1.7677
eV/atom
Corrected total energy
-114.0519
eV
Raw total energy
-108.7442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
28.7536
Total magnetisation
12.0010
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Li2HfS3 Np2S3 Li2S

Computed at

2023-02-08 18:33:34.508096

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: agm004694530).

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 agm004694530
data_agm004694530
_cell_length_a     7.77114
_cell_length_b     7.77116
_cell_length_c     7.60766
_cell_angle_alpha  120.71688
_cell_angle_beta   90.00161
_cell_angle_gamma  120.00082
_cell_volume       321.29447
_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
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24885 0.49771 0.24661 1.00000
  S2 S 0.75115 0.50229 0.75339 1.00000
  S3 S 0.76300 0.52602 0.25860 1.00000
  S4 S 0.23700 0.47398 0.74140 1.00000
  S5 S 0.76301 0.99554 0.25860 1.00000
  S6 S 0.23699 0.00446 0.74140 1.00000
  S7 S 0.23252 0.99554 0.25860 1.00000
  S8 S 0.76748 0.00446 0.74140 1.00000
Get direct link