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Dy4AsSe2S

Alexandria ALEX

Alex-ID: agm018926329 · Space group: Imma (#74)

Basic Information

Formula
Dy4AsSe2S
Alex-ID
agm018926329
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
375.66
ų
Cell a
8.0992
Å
Cell b
8.0992
Å
Cell c
8.0992
Å
α angle
120.25
°
β angle
119.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4AsSe2S
Dy
8.00 · 50.0%
As
2.00 · 12.5%
Se
4.00 · 25.0%
S
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.8739
eV/atom
Corrected total energy
-98.3282
eV
Raw total energy
-97.0013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

Dy2AsSe Dy2SeS

Computed at

2025-03-13 02:03:40

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: agm018926329).

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 agm018926329
data_agm018926329
_cell_length_a     8.09924
_cell_length_b     8.09924
_cell_length_c     8.09924
_cell_angle_alpha  120.24847
_cell_angle_beta   119.75547
_cell_angle_gamma  89.99712
_cell_volume       375.65926
_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 0.75785 0.76555 0.50770 1.00000
  Dy2 Dy 0.75785 0.25016 0.99230 1.00000
  Dy3 Dy 0.24215 0.74984 0.00770 1.00000
  Dy4 Dy 0.24215 0.23445 0.49230 1.00000
  Dy5 Dy 0.22914 0.24602 0.98312 1.00000
  Dy6 Dy 0.76290 0.24602 0.51688 1.00000
  Dy7 Dy 0.23710 0.75398 0.48312 1.00000
  Dy8 Dy 0.77086 0.75398 0.01688 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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