Th3As2S

Alexandria ALEX

Alex-ID: agm017683135 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Th3As2S

Alex-ID

agm017683135

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

623.37

Å³

Cell a

5.9340

Cell b

8.4092

Cell c

12.4923

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th3As2S

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.0211

eV/atom

Formation energy

-1.6375

eV/atom

Corrected total energy

-182.0757

Raw total energy

-179.4219

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0199

DOS at Fermi level

17.4449

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_31_spg52

Decomposition

Th4As3S Th2AsS

Computed at

2025-04-15 10:21:07

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: agm017683135).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017683135
data_agm017683135
_cell_length_a     5.93403
_cell_length_b     8.40923
_cell_length_c     12.49229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       623.37318
_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 0.75000 0.61822 0.58108 1.00000
  Th2 Th 0.75000 0.11822 0.91892 1.00000
  Th3 Th 0.75000 0.63181 0.91970 1.00000
  Th4 Th 0.75000 0.13181 0.58030 1.00000
  Th5 Th 0.75000 0.62471 0.24968 1.00000
  Th6 Th 0.75000 0.12471 0.25032 1.00000
  Th7 Th 0.25000 0.87529 0.74968 1.00000
  Th8 Th 0.25000 0.37529 0.75032 1.00000
  Th9 Th 0.25000 0.86819 0.41970 1.00000
  Th10 Th 0.25000 0.36819 0.08030 1.00000
  Th11 Th 0.25000 0.88178 0.08108 1.00000
  Th12 Th 0.25000 0.38178 0.41892 1.00000
  As1 As 0.75000 0.87484 0.74535 1.00000
  As2 As 0.75000 0.37484 0.75465 1.00000
  As3 As 0.75000 0.87436 0.41764 1.00000
  As4 As 0.75000 0.37436 0.08236 1.00000
  As5 As 0.25000 0.62564 0.91764 1.00000
  As6 As 0.25000 0.12564 0.58236 1.00000
  As7 As 0.25000 0.62516 0.24535 1.00000
  As8 As 0.25000 0.12516 0.25465 1.00000
  S1 S 0.75000 0.87561 0.08752 1.00000
  S2 S 0.75000 0.37561 0.41248 1.00000
  S3 S 0.25000 0.62439 0.58752 1.00000
  S4 S 0.25000 0.12439 0.91248 1.00000

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