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Dy3Er3MgS8

Alexandria ALEX

Alex-ID: agm058573232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy3Er3MgS8
Alex-ID
agm058573232
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
327.18
ų
Cell a
7.7278
Å
Cell b
7.7278
Å
Cell c
7.7278
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er3MgS8
Dy
3.00 · 20.0%
Er
3.00 · 20.0%
Mg
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.3222
eV/atom
Corrected total energy
-96.9470
eV
Raw total energy
-91.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.5651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Dy5S6 Dy2(ErS2)3 Dy4ErS5 MgS

Computed at

2025-01-22 19:44:40

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: agm058573232).

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 agm058573232
data_agm058573232
_cell_length_a     7.72776
_cell_length_b     7.72776
_cell_length_c     7.72776
_cell_angle_alpha  60.11639
_cell_angle_beta   60.11639
_cell_angle_gamma  60.11639
_cell_volume       327.18245
_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 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74877 0.74877 0.74877 1.00000
  S2 S 0.25123 0.25123 0.25123 1.00000
  S3 S 0.25812 0.25812 0.73953 1.00000
  S4 S 0.74188 0.74188 0.26047 1.00000
  S5 S 0.73953 0.25812 0.25812 1.00000
  S6 S 0.26047 0.74188 0.74188 1.00000
  S7 S 0.25812 0.73953 0.25812 1.00000
  S8 S 0.74188 0.26047 0.74188 1.00000
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