Navigation

HEAS Data Platform · Materials Science Database

Y4As3S

Alexandria ALEX

Alex-ID: agm017609911 · Space group: R-3m (#166)

Basic Information

Formula
Y4As3S
Alex-ID
agm017609911
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.06
ų
Cell a
13.4815
Å
Cell b
13.4815
Å
Cell c
13.4815
Å
α angle
17.44
°
β angle
17.44
°
γ angle
17.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4As3S
Y
4.00 · 50.0%
As
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.7731
eV/atom
Corrected total energy
-58.1132
eV
Raw total energy
-57.4497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_34_spg156

Decomposition

Y6As5S Y3As2S

Computed at

2025-07-01 10:12:50

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: agm017609911).

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 agm017609911
data_agm017609911
_cell_length_a     13.48153
_cell_length_b     13.48153
_cell_length_c     13.48153
_cell_angle_alpha  17.43894
_cell_angle_beta   17.43894
_cell_angle_gamma  17.43894
_cell_volume       192.05697
_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
  Y1 Y 0.37469 0.37469 0.37469 1.00000
  Y2 Y 0.12480 0.12480 0.12480 1.00000
  Y3 Y 0.62531 0.62531 0.62531 1.00000
  Y4 Y 0.87520 0.87520 0.87520 1.00000
  As1 As 0.25178 0.25178 0.25178 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.74822 0.74822 0.74822 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link