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CaDy3(HoS3)2

Alexandria ALEX

Alex-ID: agm033233173 · Space group: C2/m (#12)

Basic Information

Formula
CaDy3(HoS3)2
Alex-ID
agm033233173
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.26
ų
Cell a
8.7547
Å
Cell b
8.7547
Å
Cell c
7.8387
Å
α angle
76.87
°
β angle
103.13
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy3(HoS3)2
Ca
1.00 · 8.3%
Dy
3.00 · 25.0%
Ho
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-2.3389
eV/atom
Corrected total energy
-77.8015
eV
Raw total energy
-73.8207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy4HoS5 DyHo4S5 CaS

Computed at

2025-02-26 04:18:37

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: agm033233173).

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 agm033233173
data_agm033233173
_cell_length_a     8.75468
_cell_length_b     8.75468
_cell_length_c     7.83867
_cell_angle_alpha  76.87433
_cell_angle_beta   103.12567
_cell_angle_gamma  154.20347
_cell_volume       254.25595
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83307 0.16693 0.67109 1.00000
  Dy3 Dy 0.16693 0.83307 0.32891 1.00000
  Ho1 Ho 0.83052 0.16948 0.16124 1.00000
  Ho2 Ho 0.16948 0.83052 0.83876 1.00000
  S1 S 0.33294 0.66706 0.41593 1.00000
  S2 S 0.66577 0.33423 0.08171 1.00000
  S3 S 0.66706 0.33294 0.58407 1.00000
  S4 S 0.00158 0.99842 0.75249 1.00000
  S5 S 0.99842 0.00158 0.24751 1.00000
  S6 S 0.33423 0.66577 0.91829 1.00000
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