Navigation

HEAS Data Platform · Materials Science Database

TbSmS2

Alexandria ALEX

Alex-ID: agm044706872 · Space group: Fd-3m (#227)

Basic Information

Formula
TbSmS2
Alex-ID
agm044706872
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
353.77
ų
Cell a
7.9387
Å
Cell b
7.9387
Å
Cell c
7.9387
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmS2
Tb
4.00 · 25.0%
Sm
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-2.3441
eV/atom
Corrected total energy
-107.9488
eV
Raw total energy
-102.6411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8084
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_10435_spg141

Decomposition

TbSm4S5 Tb4SmS5

Computed at

2025-02-13 09:13:11

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: agm044706872).

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 agm044706872
data_agm044706872
_cell_length_a     7.93865
_cell_length_b     7.93865
_cell_length_c     7.93865
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       353.77338
_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 0.62500 0.12500 0.62500 1.00000
  Tb2 Tb 0.62500 0.62500 0.12500 1.00000
  Tb3 Tb 0.62500 0.62500 0.62500 1.00000
  Tb4 Tb 0.12500 0.62500 0.62500 1.00000
  Sm1 Sm 0.12500 0.12500 0.12500 1.00000
  Sm2 Sm 0.62500 0.12500 0.12500 1.00000
  Sm3 Sm 0.12500 0.62500 0.12500 1.00000
  Sm4 Sm 0.12500 0.12500 0.62500 1.00000
  S1 S 0.37777 0.37777 0.37777 1.00000
  S2 S 0.86669 0.37777 0.37777 1.00000
  S3 S 0.38331 0.87223 0.87223 1.00000
  S4 S 0.87223 0.87223 0.87223 1.00000
  S5 S 0.37777 0.37777 0.86669 1.00000
  S6 S 0.37777 0.86669 0.37777 1.00000
  S7 S 0.87223 0.38331 0.87223 1.00000
  S8 S 0.87223 0.87223 0.38331 1.00000
Get direct link