Navigation

HEAS Data Platform · Materials Science Database

ZrS8

Alexandria ALEX

Alex-ID: agm048829636 · Space group: P1 (#1)

Basic Information

Formula
ZrS8
Alex-ID
agm048829636
Elements
2
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
615.63
ų
Cell a
6.7895
Å
Cell b
9.1383
Å
Cell c
11.2804
Å
α angle
101.82
°
β angle
88.39
°
γ angle
115.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrS8
Zr
2.00 · 11.1%
S
16.00 · 88.9%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.9763
eV/atom
Corrected total energy
-100.7093
eV
Raw total energy
-90.0940
eV

Electronic Structure

Indirect band gap
1.5735
eV
Direct band gap
1.5899
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_292_spg1

Decomposition

ZrS3 ZrS11

Computed at

2025-03-01 03:41:10.754864

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: agm048829636).

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 agm048829636
data_agm048829636
_cell_length_a     6.78951
_cell_length_b     9.13833
_cell_length_c     11.28044
_cell_angle_alpha  101.82393
_cell_angle_beta   88.39247
_cell_angle_gamma  115.73309
_cell_volume       615.62930
_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
  Zr1 Zr 0.82231 0.05741 0.51232 1.00000
  Zr2 Zr 0.95662 0.40416 0.99349 1.00000
  S1 S 0.22891 0.30195 0.89464 1.00000
  S2 S 0.76487 0.31736 0.58783 1.00000
  S3 S 0.09043 0.38518 0.61805 1.00000
  S4 S 0.93490 0.54734 0.21561 1.00000
  S5 S 0.07500 0.71742 0.08406 1.00000
  S6 S 0.63988 0.16416 0.83600 1.00000
  S7 S 0.80957 0.06360 0.28082 1.00000
  S8 S 0.14877 0.44438 0.20177 1.00000
  S9 S 0.15973 0.00684 0.46074 1.00000
  S10 S 0.67057 0.83573 0.31627 1.00000
  S11 S 0.61845 0.14198 0.01215 1.00000
  S12 S 0.82136 0.62085 0.95795 1.00000
  S13 S 0.56483 0.83349 0.61171 1.00000
  S14 S 0.22635 0.47776 0.81038 1.00000
  S15 S 0.79434 0.00985 0.74334 1.00000
  S16 S 0.17310 0.17054 0.36286 1.00000
Get direct link