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Th3S2

Alexandria ALEX

Alex-ID: agm010193586 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Th3S2
Alex-ID
agm010193586
Elements
2
Sites
20
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
534.99
ų
Cell a
13.0339
Å
Cell b
12.4265
Å
Cell c
6.9338
Å
α angle
79.09
°
β angle
69.42
°
γ angle
31.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3S2
Th
12.00 · 60.0%
S
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-1.5828
eV/atom
Corrected total energy
-153.7439
eV
Raw total energy
-148.4362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
18.4601
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_202_spg70

Decomposition

ThS Th

Computed at

2024-03-08 05:20:17.277246

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: agm010193586).

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 agm010193586
data_agm010193586
_cell_length_a     13.03393
_cell_length_b     12.42653
_cell_length_c     6.93381
_cell_angle_alpha  79.09089
_cell_angle_beta   69.41789
_cell_angle_gamma  31.49122
_cell_volume       534.98675
_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 0.51150 0.98850 0.98850 1.00000
  Th2 Th 0.98850 0.51150 0.51150 1.00000
  Th3 Th 0.73850 0.26150 0.26150 1.00000
  Th4 Th 0.26150 0.73850 0.73850 1.00000
  Th5 Th 0.16319 0.66726 0.34493 1.00000
  Th6 Th 0.82462 0.34493 0.66726 1.00000
  Th7 Th 0.34493 0.82462 0.16319 1.00000
  Th8 Th 0.66726 0.16319 0.82462 1.00000
  Th9 Th 0.08681 0.58274 0.90507 1.00000
  Th10 Th 0.42538 0.90507 0.58274 1.00000
  Th11 Th 0.90507 0.42538 0.08681 1.00000
  Th12 Th 0.58274 0.08681 0.42538 1.00000
  S1 S 0.33138 0.33138 0.16862 1.00000
  S2 S 0.16862 0.16862 0.33138 1.00000
  S3 S 0.91862 0.91862 0.08138 1.00000
  S4 S 0.08138 0.08138 0.91862 1.00000
  S5 S 0.00218 0.00218 0.49782 1.00000
  S6 S 0.49782 0.49782 0.00218 1.00000
  S7 S 0.24782 0.24782 0.75218 1.00000
  S8 S 0.75218 0.75218 0.24782 1.00000
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