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Tb2Sc2Se2S3

Alexandria ALEX

Alex-ID: agm004487293 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Sc2Se2S3
Alex-ID
agm004487293
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.60
ų
Cell a
4.8010
Å
Cell b
4.8010
Å
Cell c
9.6251
Å
α angle
104.44
°
β angle
104.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc2Se2S3
Tb
2.00 · 22.2%
Sc
2.00 · 22.2%
Se
2.00 · 22.2%
S
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3523
eV/atom
Formation energy
-1.8116
eV/atom
Corrected total energy
-57.5959
eV
Raw total energy
-55.6055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
5.8118
Total magnetisation
0.0079
μB

Additional Information

Prototype ID

A2B2C2D3_1_spg139

Decomposition

Sc5S6 Tb5S6 Tb3Se4

Computed at

2022-06-17 04:57:46.966019

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: agm004487293).

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 agm004487293
data_agm004487293
_cell_length_a     4.80097
_cell_length_b     4.80097
_cell_length_c     9.62513
_cell_angle_alpha  104.44186
_cell_angle_beta   104.44186
_cell_angle_gamma  90.00000
_cell_volume       207.59537
_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 0.17967 0.17967 0.35934 1.00000
  Tb2 Tb 0.82033 0.82033 0.64066 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.59562 0.59562 0.19123 1.00000
  Se2 Se 0.40438 0.40438 0.80877 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  S3 S 0.75000 0.25000 0.50000 1.00000
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