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HEAS Data Platform · Materials Science Database

Zr3As2S3

Alexandria ALEX

Alex-ID: agm009566646 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Zr3As2S3
Alex-ID
agm009566646
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
303.96
ų
Cell a
8.1243
Å
Cell b
8.1243
Å
Cell c
5.3177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3As2S3
Zr
6.00 · 37.5%
As
4.00 · 25.0%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
-1.3492
eV/atom
Corrected total energy
-116.2382
eV
Raw total energy
-112.2574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
9.8034
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

ZrAsS Zr2S3 ZrAs

Computed at

2024-04-06 15:06:10

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: agm009566646).

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 agm009566646
data_agm009566646
_cell_length_a     8.12426
_cell_length_b     8.12426
_cell_length_c     5.31772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.96477
_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 0.63252 0.00000 0.75000 1.00000
  Zr2 Zr 0.36748 0.36748 0.75000 1.00000
  Zr3 Zr 0.00000 0.63252 0.75000 1.00000
  Zr4 Zr 0.36748 0.00000 0.25000 1.00000
  Zr5 Zr 0.63252 0.63252 0.25000 1.00000
  Zr6 Zr 0.00000 0.36748 0.25000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.66667 0.33333 0.50000 1.00000
  As3 As 0.66667 0.33333 0.00000 1.00000
  As4 As 0.33333 0.66667 0.50000 1.00000
  S1 S 0.27120 0.00000 0.75000 1.00000
  S2 S 0.72880 0.72880 0.75000 1.00000
  S3 S 0.00000 0.27120 0.75000 1.00000
  S4 S 0.72880 0.00000 0.25000 1.00000
  S5 S 0.27120 0.27120 0.25000 1.00000
  S6 S 0.00000 0.72880 0.25000 1.00000
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