Navigation

HEAS Data Platform · Materials Science Database

Th6PSe2S3

Alexandria ALEX

Alex-ID: agm004635678 · Space group: C2/m (#12)

Basic Information

Formula
Th6PSe2S3
Alex-ID
agm004635678
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.52
ų
Cell a
7.1480
Å
Cell b
7.1480
Å
Cell c
7.0950
Å
α angle
99.68
°
β angle
99.68
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6PSe2S3
Th
6.00 · 50.0%
P
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.8727
eV/atom
Corrected total energy
-91.7803
eV
Raw total energy
-89.7899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Th8P3Se4S Th5SeS4

Computed at

2022-06-28 20:29:45.721380

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: agm004635678).

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 agm004635678
data_agm004635678
_cell_length_a     7.14796
_cell_length_b     7.14796
_cell_length_c     7.09497
_cell_angle_alpha  99.67814
_cell_angle_beta   99.67814
_cell_angle_gamma  120.04024
_cell_volume       295.51927
_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 0.91368 0.59060 0.74014 1.00000
  Th2 Th 0.76430 0.76430 0.26143 1.00000
  Th3 Th 0.08632 0.40940 0.25986 1.00000
  Th4 Th 0.59060 0.91368 0.74014 1.00000
  Th5 Th 0.23570 0.23570 0.73857 1.00000
  Th6 Th 0.40940 0.08632 0.25986 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33377 0.66623 0.00000 1.00000
  Se2 Se 0.66623 0.33377 0.00000 1.00000
  S1 S 0.17013 0.82987 0.50000 1.00000
  S2 S 0.82987 0.17013 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
Get direct link