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Dy4AsS3

Alexandria ALEX

Alex-ID: agm017662909 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Dy4AsS3
Alex-ID
agm017662909
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
175.95
ų
Cell a
3.9700
Å
Cell b
5.5925
Å
Cell c
7.9251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4AsS3
Dy
4.00 · 50.0%
As
1.00 · 12.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-2.1414
eV/atom
Corrected total energy
-52.5778
eV
Raw total energy
-50.5874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1524_spg47

Decomposition

Dy4AsS3

Computed at

2025-02-28 20:14:34

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: agm017662909).

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 agm017662909
data_agm017662909
_cell_length_a     3.96998
_cell_length_b     5.59247
_cell_length_c     7.92511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.95314
_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
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.74645 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.00000 0.25355 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.25198 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.74802 1.00000
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