Navigation

HEAS Data Platform · Materials Science Database

Dy3ErS4

Alexandria ALEX

Alex-ID: agm006018754 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Dy3ErS4
Alex-ID
agm006018754
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.03
ų
Cell a
3.8623
Å
Cell b
6.7651
Å
Cell c
6.7651
Å
α angle
109.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErS4
S
4.00 · 50.0%
Er
1.00 · 12.5%
Dy
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-2.3124
eV/atom
Corrected total energy
-53.3830
eV
Raw total energy
-50.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
4.8051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Dy4ErS5 DyEr4S5

Computed at

2023-10-06 11:35:05.467988

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: agm006018754).

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 agm006018754
data_agm006018754
_cell_length_a     3.86227
_cell_length_b     6.76512
_cell_length_c     6.76512
_cell_angle_alpha  109.09827
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.03420
_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
  S1 S 0.00000 0.24721 0.24721 1.00000
  S2 S 0.50000 0.75137 0.24863 1.00000
  S3 S 0.00000 0.75279 0.75279 1.00000
  S4 S 0.50000 0.24863 0.75137 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
Get direct link