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Dy4As2SeS

Alexandria ALEX

Alex-ID: agm012884872 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Dy4As2SeS
Alex-ID
agm012884872
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
189.29
ų
Cell a
7.0380
Å
Cell b
7.0380
Å
Cell c
7.0380
Å
α angle
131.90
°
β angle
131.90
°
γ angle
70.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4As2SeS
Dy
4.00 · 50.0%
As
2.00 · 25.0%
Se
1.00 · 12.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.8289
eV/atom
Corrected total energy
-49.9632
eV
Raw total energy
-49.2998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
2.6980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Dy4AsS3 Dy2SeS Dy3As2Se

Computed at

2025-07-01 09:53:27

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: agm012884872).

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 agm012884872
data_agm012884872
_cell_length_a     7.03805
_cell_length_b     7.03805
_cell_length_c     7.03805
_cell_angle_alpha  131.89531
_cell_angle_beta   131.89531
_cell_angle_gamma  70.39442
_cell_volume       189.29412
_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 0.00052 0.50052 0.50000 1.00000
  Dy2 Dy 0.49948 0.99948 0.50000 1.00000
  Dy3 Dy 0.75500 0.75500 0.00000 1.00000
  Dy4 Dy 0.24500 0.24500 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.75000 0.25000 0.50000 1.00000
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