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CaTb4Dy3S8

Alexandria ALEX

Alex-ID: agm004729348 · Space group: R-3m (#166)

Basic Information

Formula
CaTb4Dy3S8
Alex-ID
agm004729348
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
342.61
ų
Cell a
7.8517
Å
Cell b
7.8567
Å
Cell c
7.8524
Å
α angle
119.99
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb4Dy3S8
Ca
1.00 · 6.3%
Tb
4.00 · 25.0%
Dy
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-2.3407
eV/atom
Corrected total energy
-104.8132
eV
Raw total energy
-99.5055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

TbDy4S5 Tb2DyS3 CaS

Computed at

2023-02-05 11:38:54.155854

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: agm004729348).

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 agm004729348
data_agm004729348
_cell_length_a     7.85172
_cell_length_b     7.85666
_cell_length_c     7.85236
_cell_angle_alpha  119.98631
_cell_angle_beta   119.99732
_cell_angle_gamma  90.00000
_cell_volume       342.60611
_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 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24991 0.74846 0.99857 1.00000
  S2 S 0.24990 0.74847 0.49981 1.00000
  S3 S 0.25071 0.25218 0.50142 1.00000
  S4 S 0.74866 0.74846 0.99857 1.00000
  S5 S 0.25134 0.25154 0.00143 1.00000
  S6 S 0.74929 0.74782 0.49858 1.00000
  S7 S 0.75010 0.25153 0.50019 1.00000
  S8 S 0.75009 0.25154 0.00143 1.00000
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