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TbDy2(AgS2)3

Alexandria ALEX

Alex-ID: agm034848624 · Space group: C2/m (#12)

Basic Information

Formula
TbDy2(AgS2)3
Alex-ID
agm034848624
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.78
ų
Cell a
8.7435
Å
Cell b
8.7435
Å
Cell c
7.6808
Å
α angle
80.76
°
β angle
99.24
°
γ angle
153.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2(AgS2)3
Tb
1.00 · 8.3%
Dy
2.00 · 16.7%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-1.6121
eV/atom
Corrected total energy
-66.5035
eV
Raw total energy
-62.5228
eV

Electronic Structure

Indirect band gap
2.0700
eV
Direct band gap
2.1996
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbAgS2 DyAgS2

Computed at

2024-10-28 17:27:20

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: agm034848624).

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 agm034848624
data_agm034848624
_cell_length_a     8.74353
_cell_length_b     8.74353
_cell_length_c     7.68076
_cell_angle_alpha  80.75597
_cell_angle_beta   99.24403
_cell_angle_gamma  153.34799
_cell_volume       259.78138
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.16697 0.83303 0.33355 1.00000
  Dy2 Dy 0.83303 0.16697 0.66645 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.16619 0.83381 0.83346 1.00000
  Ag3 Ag 0.83381 0.16619 0.16654 1.00000
  S1 S 0.66436 0.33564 0.08807 1.00000
  S2 S 0.33041 0.66959 0.42095 1.00000
  S3 S 0.33564 0.66436 0.91193 1.00000
  S4 S 0.99682 0.00318 0.75277 1.00000
  S5 S 0.00318 0.99682 0.24723 1.00000
  S6 S 0.66959 0.33041 0.57905 1.00000
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