Navigation

HEAS Data Platform · Materials Science Database

S

Alexandria ALEX

Alex-ID: agm005286730 · Space group: P3 (#143)

Basic Information

Formula
S
Alex-ID
agm005286730
Elements
1
Sites
18
Space group
P3 (#143)
Crystal system
trigonal
Volume
674.74
ų
Cell a
11.8846
Å
Cell b
11.8846
Å
Cell c
5.5161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
S
S
18.00 · 100.0%

Energy & Stability

Energy above hull
0.2975
eV/atom
Formation energy
0.2975
eV/atom
Corrected total energy
-68.9394
eV
Raw total energy
-68.9394
eV

Electronic Structure

Indirect band gap
0.5551
eV
Direct band gap
0.6194
eV
DOS at Fermi level
-0.3845
Total magnetisation
5.9992
μB

Additional Information

Prototype ID

A_751_spg143

Decomposition

S

Computed at

2023-05-07 22:27:25.383520

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: agm005286730).

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 agm005286730
data_agm005286730
_cell_length_a     11.88459
_cell_length_b     11.88459
_cell_length_c     5.51613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       674.73510
_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
  S1 S 0.42179 0.77674 0.98582 1.00000
  S2 S 0.14040 0.20444 0.49141 1.00000
  S3 S 0.06404 0.85960 0.49141 1.00000
  S4 S 0.79556 0.93596 0.49141 1.00000
  S5 S 0.15753 0.37275 0.49322 1.00000
  S6 S 0.22326 0.64505 0.98582 1.00000
  S7 S 0.65018 0.13769 0.15571 1.00000
  S8 S 0.35495 0.57821 0.98582 1.00000
  S9 S 0.58692 0.48160 0.87776 1.00000
  S10 S 0.86231 0.51249 0.15571 1.00000
  S11 S 0.21522 0.84247 0.49322 1.00000
  S12 S 0.51840 0.10532 0.87776 1.00000
  S13 S 0.48751 0.34982 0.15571 1.00000
  S14 S 0.89468 0.41308 0.87776 1.00000
  S15 S 0.62725 0.78478 0.49322 1.00000
  S16 S 0.77355 0.60532 0.01008 1.00000
  S17 S 0.39468 0.16822 0.01008 1.00000
  S18 S 0.83178 0.22645 0.01008 1.00000
Get direct link