Navigation

HEAS Data Platform · Materials Science Database

DyEr2S3

Alexandria ALEX

Alex-ID: agm017186478 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
DyEr2S3
Alex-ID
agm017186478
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
494.40
ų
Cell a
5.4791
Å
Cell b
7.7608
Å
Cell c
11.6269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2S3
Dy
4.00 · 16.7%
Er
8.00 · 33.3%
S
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-2.2971
eV/atom
Corrected total energy
-159.5770
eV
Raw total energy
-151.6155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
10.5486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_31_spg52

Decomposition

Dy4ErS5 DyEr4S5

Computed at

2025-01-01 08:59:45

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: agm017186478).

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 agm017186478
data_agm017186478
_cell_length_a     5.47912
_cell_length_b     7.76080
_cell_length_c     11.62690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.40328
_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 0.75000 0.87653 0.58153 1.00000
  Dy2 Dy 0.75000 0.37653 0.91847 1.00000
  Dy3 Dy 0.25000 0.62347 0.08153 1.00000
  Dy4 Dy 0.25000 0.12347 0.41847 1.00000
  Er1 Er 0.75000 0.87514 0.25217 1.00000
  Er2 Er 0.75000 0.37514 0.24783 1.00000
  Er3 Er 0.75000 0.87342 0.91636 1.00000
  Er4 Er 0.75000 0.37342 0.58364 1.00000
  Er5 Er 0.25000 0.62658 0.41636 1.00000
  Er6 Er 0.25000 0.12658 0.08364 1.00000
  Er7 Er 0.25000 0.62486 0.75217 1.00000
  Er8 Er 0.25000 0.12486 0.74783 1.00000
  S1 S 0.75000 0.62843 0.08503 1.00000
  S2 S 0.75000 0.12843 0.41497 1.00000
  S3 S 0.75000 0.62174 0.41578 1.00000
  S4 S 0.75000 0.12174 0.08422 1.00000
  S5 S 0.75000 0.62499 0.74921 1.00000
  S6 S 0.75000 0.12499 0.75079 1.00000
  S7 S 0.25000 0.87501 0.24921 1.00000
  S8 S 0.25000 0.37501 0.25079 1.00000
  S9 S 0.25000 0.87826 0.91578 1.00000
  S10 S 0.25000 0.37826 0.58422 1.00000
  S11 S 0.25000 0.87157 0.58503 1.00000
  S12 S 0.25000 0.37157 0.91497 1.00000
Get direct link