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Dy3Y(ErS3)2

Alexandria ALEX

Alex-ID: agm033112121 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Y(ErS3)2
Alex-ID
agm033112121
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.34
ų
Cell a
8.7002
Å
Cell b
8.7002
Å
Cell c
7.7916
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y(ErS3)2
Dy
3.00 · 25.0%
Y
1.00 · 8.3%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.3153
eV/atom
Corrected total energy
-81.9479
eV
Raw total energy
-77.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
5.5304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Dy4ErS5 DyY4S5 DyEr4S5

Computed at

2025-01-03 18:38:47

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: agm033112121).

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 agm033112121
data_agm033112121
_cell_length_a     8.70020
_cell_length_b     8.70020
_cell_length_c     7.79164
_cell_angle_alpha  77.03199
_cell_angle_beta   102.96801
_cell_angle_gamma  154.13973
_cell_volume       250.33586
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83405 0.16595 0.16651 1.00000
  Dy3 Dy 0.16595 0.83405 0.83349 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.16615 0.83385 0.33222 1.00000
  Er2 Er 0.83385 0.16615 0.66778 1.00000
  S1 S 0.66804 0.33196 0.58114 1.00000
  S2 S 0.33295 0.66705 0.91389 1.00000
  S3 S 0.33196 0.66804 0.41886 1.00000
  S4 S 0.99894 0.00106 0.75005 1.00000
  S5 S 0.00106 0.99894 0.24995 1.00000
  S6 S 0.66705 0.33295 0.08611 1.00000
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