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DyHo(ErS2)2

Alexandria ALEX

Alex-ID: agm035355488 · Space group: Imma (#74)

Basic Information

Formula
DyHo(ErS2)2
Alex-ID
agm035355488
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
330.44
ų
Cell a
7.7601
Å
Cell b
7.7601
Å
Cell c
7.7601
Å
α angle
120.03
°
β angle
119.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo(ErS2)2
Dy
2.00 · 12.5%
Ho
2.00 · 12.5%
Er
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-2.2961
eV/atom
Corrected total energy
-106.3734
eV
Raw total energy
-101.0657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.9027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

DyHo4S5 DyEr4S5 Dy4ErS5

Computed at

2025-01-22 00:14:09

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: agm035355488).

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 agm035355488
data_agm035355488
_cell_length_a     7.76008
_cell_length_b     7.76008
_cell_length_c     7.76008
_cell_angle_alpha  120.02774
_cell_angle_beta   119.96778
_cell_angle_gamma  90.00389
_cell_volume       330.44434
_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 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75141 0.75281 0.50140 1.00000
  S2 S 0.75141 0.25001 0.99860 1.00000
  S3 S 0.24859 0.74999 0.00140 1.00000
  S4 S 0.24859 0.24719 0.49860 1.00000
  S5 S 0.75214 0.24929 0.50284 1.00000
  S6 S 0.24645 0.24929 0.99716 1.00000
  S7 S 0.75355 0.75071 0.00284 1.00000
  S8 S 0.24786 0.75071 0.49716 1.00000
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