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Th2PS

Alexandria ALEX

Alex-ID: agm042085486 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Th2PS
Alex-ID
agm042085486
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
388.08
ų
Cell a
8.1874
Å
Cell b
8.1874
Å
Cell c
8.1874
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2PS
Th
8.00 · 50.0%
P
4.00 · 25.0%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8945
eV/atom
Corrected total energy
-127.8409
eV
Raw total energy
-125.1870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
5.4765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

Th2PS

Computed at

2024-11-13 11:28:33.772475

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: agm042085486).

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 agm042085486
data_agm042085486
_cell_length_a     8.18737
_cell_length_b     8.18737
_cell_length_c     8.18737
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       388.07661
_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 0.87401 0.87401 0.87401 1.00000
  Th2 Th 0.87401 0.37796 0.87401 1.00000
  Th3 Th 0.37599 0.87204 0.37599 1.00000
  Th4 Th 0.37599 0.37599 0.37599 1.00000
  Th5 Th 0.37796 0.87401 0.87401 1.00000
  Th6 Th 0.87401 0.87401 0.37796 1.00000
  Th7 Th 0.37599 0.37599 0.87204 1.00000
  Th8 Th 0.87204 0.37599 0.37599 1.00000
  P1 P 0.62500 0.62500 0.62500 1.00000
  P2 P 0.62500 0.12500 0.62500 1.00000
  P3 P 0.62500 0.62500 0.12500 1.00000
  P4 P 0.12500 0.62500 0.62500 1.00000
  S1 S 0.12500 0.12500 0.62500 1.00000
  S2 S 0.62500 0.12500 0.12500 1.00000
  S3 S 0.12500 0.12500 0.12500 1.00000
  S4 S 0.12500 0.62500 0.12500 1.00000
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