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CaDy3(ErS3)2

Alexandria ALEX

Alex-ID: agm024648564 · Space group: C2/m (#12)

Basic Information

Formula
CaDy3(ErS3)2
Alex-ID
agm024648564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.63
ų
Cell a
6.7574
Å
Cell b
6.7574
Å
Cell c
6.7740
Å
α angle
80.49
°
β angle
99.51
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy3(ErS3)2
Ca
1.00 · 8.3%
Dy
3.00 · 25.0%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-2.3273
eV/atom
Corrected total energy
-77.6310
eV
Raw total energy
-73.6502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1406
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy4ErS5 DyEr4S5 CaS

Computed at

2025-02-03 06:57:48

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: agm024648564).

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 agm024648564
data_agm024648564
_cell_length_a     6.75739
_cell_length_b     6.75739
_cell_length_c     6.77398
_cell_angle_alpha  80.48984
_cell_angle_beta   99.51016
_cell_angle_gamma  59.93346
_cell_volume       252.62638
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.16427 0.16427 0.00000 1.00000
  Dy2 Dy 0.83573 0.83573 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.33307 0.33307 0.50000 1.00000
  Er2 Er 0.66693 0.66693 0.50000 1.00000
  S1 S 0.41911 0.91703 0.74930 1.00000
  S2 S 0.25409 0.74591 0.25502 1.00000
  S3 S 0.58089 0.08297 0.25070 1.00000
  S4 S 0.08297 0.58089 0.74930 1.00000
  S5 S 0.74591 0.25409 0.74498 1.00000
  S6 S 0.91703 0.41911 0.25070 1.00000
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