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Tb2Dy3S7

Alexandria ALEX

Alex-ID: agm011808232 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy3S7
Alex-ID
agm011808232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.13
ų
Cell a
6.7211
Å
Cell b
6.7211
Å
Cell c
11.6325
Å
α angle
76.02
°
β angle
76.02
°
γ angle
33.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3S7
Tb
2.00 · 16.7%
Dy
3.00 · 25.0%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-2.4593
eV/atom
Corrected total energy
-81.4790
eV
Raw total energy
-76.8348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_33_spg12

Decomposition

Tb5S6 Tb2S3 Dy2S3

Computed at

2024-11-09 03:52:35.255742

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: agm011808232).

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 agm011808232
data_agm011808232
_cell_length_a     6.72112
_cell_length_b     6.72112
_cell_length_c     11.63247
_cell_angle_alpha  76.01832
_cell_angle_beta   76.01832
_cell_angle_gamma  33.02252
_cell_volume       277.12726
_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 0.88799 0.88799 0.42034 1.00000
  Tb2 Tb 0.11201 0.11201 0.57966 1.00000
  Dy1 Dy 0.69992 0.69992 0.18696 1.00000
  Dy2 Dy 0.30008 0.30008 0.81304 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74122 0.74122 0.64836 1.00000
  S2 S 0.25878 0.25878 0.35164 1.00000
  S3 S 0.34103 0.34103 0.05081 1.00000
  S4 S 0.65897 0.65897 0.94919 1.00000
  S5 S 0.04261 0.04261 0.21417 1.00000
  S6 S 0.95739 0.95739 0.78583 1.00000
  S7 S 0.50000 0.50000 0.50000 1.00000
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