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Tb3Nd2DyS6

Alexandria ALEX

Alex-ID: agm035705571 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Nd2DyS6
Alex-ID
agm035705571
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.76
ų
Cell a
8.8803
Å
Cell b
8.8803
Å
Cell c
7.9671
Å
α angle
76.86
°
β angle
103.14
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd2DyS6
Tb
3.00 · 25.0%
Nd
2.00 · 16.7%
Dy
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-2.3445
eV/atom
Corrected total energy
-80.9437
eV
Raw total energy
-76.9630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0578
eV
DOS at Fermi level
5.4325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb4NdS5 Tb2DyS3 TbNd4S5

Computed at

2025-02-28 20:51:43

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: agm035705571).

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 agm035705571
data_agm035705571
_cell_length_a     8.88032
_cell_length_b     8.88032
_cell_length_c     7.96709
_cell_angle_alpha  76.86117
_cell_angle_beta   103.13883
_cell_angle_gamma  154.21544
_cell_volume       265.76262
_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 0.50000 1.00000
  Tb2 Tb 0.16853 0.83147 0.33360 1.00000
  Tb3 Tb 0.83147 0.16853 0.66640 1.00000
  Nd1 Nd 0.83244 0.16756 0.16546 1.00000
  Nd2 Nd 0.16756 0.83244 0.83454 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33727 0.66273 0.90977 1.00000
  S2 S 0.66574 0.33426 0.57412 1.00000
  S3 S 0.66273 0.33727 0.09023 1.00000
  S4 S 0.99671 0.00329 0.74955 1.00000
  S5 S 0.00329 0.99671 0.25045 1.00000
  S6 S 0.33426 0.66574 0.42588 1.00000
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