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Tb3SbS2

Alexandria ALEX

Alex-ID: agm005804269 · Space group: Imma (#74)

Basic Information

Formula
Tb3SbS2
Alex-ID
agm005804269
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
338.11
ų
Cell a
8.7107
Å
Cell b
7.8091
Å
Cell c
7.8091
Å
α angle
54.93
°
β angle
56.10
°
γ angle
56.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SbS2
Tb
6.00 · 50.0%
Sb
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4079
eV/atom
Formation energy
-1.5319
eV/atom
Corrected total energy
-70.9309
eV
Raw total energy
-68.2770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
7.4095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1011_spg74

Decomposition

TbSb TbS

Computed at

2023-08-25 03:22:47.013135

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: agm005804269).

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 agm005804269
data_agm005804269
_cell_length_a     8.71069
_cell_length_b     7.80906
_cell_length_c     7.80906
_cell_angle_alpha  54.92552
_cell_angle_beta   56.10102
_cell_angle_gamma  56.10103
_cell_volume       338.11437
_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 1.00000 0.72901 0.27099 1.00000
  Tb2 Tb 0.00000 0.27099 0.72901 1.00000
  Tb3 Tb 0.50000 0.77099 0.22901 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.50000 0.50000 0.00000 1.00000
  Tb6 Tb 0.50000 0.22901 0.77099 1.00000
  Sb1 Sb 0.18601 0.25000 0.25000 1.00000
  Sb2 Sb 0.81399 0.75000 0.75000 1.00000
  S1 S 0.26384 0.94338 0.94338 1.00000
  S2 S 0.34941 0.44338 0.44338 1.00000
  S3 S 0.65059 0.55662 0.55662 1.00000
  S4 S 0.73616 0.05662 0.05662 1.00000
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