Navigation

HEAS Data Platform · Materials Science Database

Tb2SmDyS4

Alexandria ALEX

Alex-ID: agm034750951 · Space group: Imma (#74)

Basic Information

Formula
Tb2SmDyS4
Alex-ID
agm034750951
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
346.91
ų
Cell a
7.8870
Å
Cell b
7.8870
Å
Cell c
7.8870
Å
α angle
120.05
°
β angle
119.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmDyS4
Tb
4.00 · 25.0%
Sm
2.00 · 12.5%
Dy
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-2.3337
eV/atom
Corrected total energy
-107.5421
eV
Raw total energy
-102.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
8.9812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Tb2DyS3 Sm4DyS5 TbSm4S5

Computed at

2025-03-02 03:54:56

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: agm034750951).

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 agm034750951
data_agm034750951
_cell_length_a     7.88700
_cell_length_b     7.88700
_cell_length_c     7.88700
_cell_angle_alpha  120.05248
_cell_angle_beta   119.94727
_cell_angle_gamma  90.00024
_cell_volume       346.91306
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25268 0.25107 0.49839 1.00000
  S2 S 0.25268 0.75428 0.00161 1.00000
  S3 S 0.74732 0.24572 0.99839 1.00000
  S4 S 0.74732 0.74893 0.50161 1.00000
  S5 S 0.25626 0.75082 0.50544 1.00000
  S6 S 0.74538 0.75082 0.99456 1.00000
  S7 S 0.25462 0.24918 0.00544 1.00000
  S8 S 0.74374 0.24918 0.49456 1.00000
Get direct link