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TbSm5S6

Alexandria ALEX

Alex-ID: agm034303468 · Space group: C2/m (#12)

Basic Information

Formula
TbSm5S6
Alex-ID
agm034303468
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.60
ų
Cell a
8.9271
Å
Cell b
8.9271
Å
Cell c
7.9990
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm5S6
Tb
1.00 · 8.3%
Sm
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.3547
eV/atom
Corrected total energy
-81.2706
eV
Raw total energy
-77.2899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
5.5234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TbSm4S5 SmS

Computed at

2025-02-03 07:35:50

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: agm034303468).

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 agm034303468
data_agm034303468
_cell_length_a     8.92708
_cell_length_b     8.92708
_cell_length_c     7.99896
_cell_angle_alpha  77.06732
_cell_angle_beta   102.93268
_cell_angle_gamma  154.14137
_cell_volume       270.60004
_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 0.00000 1.00000
  Sm1 Sm 0.16709 0.83291 0.33417 1.00000
  Sm2 Sm 0.83291 0.16709 0.66583 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.16788 0.83212 0.83312 1.00000
  Sm5 Sm 0.83212 0.16788 0.16688 1.00000
  S1 S 0.66423 0.33577 0.08195 1.00000
  S2 S 0.33352 0.66648 0.41681 1.00000
  S3 S 0.33577 0.66423 0.91805 1.00000
  S4 S 0.00045 0.99955 0.75561 1.00000
  S5 S 0.99955 0.00045 0.24439 1.00000
  S6 S 0.66648 0.33352 0.58319 1.00000
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