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Dy(ErS2)2

Alexandria ALEX

Alex-ID: agm005877304 · Space group: C2/m (#12)

Basic Information

Formula
Dy(ErS2)2
Alex-ID
agm005877304
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.30
ų
Cell a
3.9148
Å
Cell b
6.8068
Å
Cell c
7.6432
Å
α angle
118.46
°
β angle
104.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(ErS2)2
Dy
1.00 · 14.3%
Er
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-2.3982
eV/atom
Corrected total energy
-47.0268
eV
Raw total energy
-44.3729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3438
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Er3S4 Dy5S6 Er2S3

Computed at

2023-10-16 05:24:42

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: agm005877304).

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 agm005877304
data_agm005877304
_cell_length_a     3.91483
_cell_length_b     6.80685
_cell_length_c     7.64322
_cell_angle_alpha  118.45619
_cell_angle_beta   104.83867
_cell_angle_gamma  89.99999
_cell_volume       171.30077
_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 0.00000 1.00000
  Er1 Er 0.27068 0.26354 0.54136 1.00000
  Er2 Er 0.72932 0.73646 0.45864 1.00000
  S1 S 0.12617 0.81020 0.25233 1.00000
  S2 S 0.87383 0.18980 0.74767 1.00000
  S3 S 0.36106 0.72337 0.72213 1.00000
  S4 S 0.63894 0.27663 0.27787 1.00000
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