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Th3Sb2S

Alexandria ALEX

Alex-ID: agm036086590 · Space group: Immm (#71)

Basic Information

Formula
Th3Sb2S
Alex-ID
agm036086590
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
175.81
ų
Cell a
7.6290
Å
Cell b
7.6290
Å
Cell c
7.6290
Å
α angle
147.37
°
β angle
132.22
°
γ angle
59.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Sb2S
Th
3.00 · 50.0%
Sb
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-1.2692
eV/atom
Corrected total energy
-42.2546
eV
Raw total energy
-41.5912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
3.6656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ThSb ThS

Computed at

2025-04-13 17:48:02

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: agm036086590).

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 agm036086590
data_agm036086590
_cell_length_a     7.62901
_cell_length_b     7.62901
_cell_length_c     7.62901
_cell_angle_alpha  147.36956
_cell_angle_beta   132.22236
_cell_angle_gamma  59.05763
_cell_volume       175.80764
_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
  Th1 Th 0.85618 0.35618 0.50000 1.00000
  Th2 Th 0.14382 0.64382 0.50000 1.00000
  Th3 Th 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.32231 0.32231 0.00000 1.00000
  Sb2 Sb 0.67769 0.67769 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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