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Th6SiP2Se3

Alexandria ALEX

Alex-ID: agm045077656 · Space group: C2/m (#12)

Basic Information

Formula
Th6SiP2Se3
Alex-ID
agm045077656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.81
ų
Cell a
7.2365
Å
Cell b
7.2365
Å
Cell c
7.3397
Å
α angle
80.55
°
β angle
80.55
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6SiP2Se3
Th
6.00 · 50.0%
Si
1.00 · 8.3%
P
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.4614
eV/atom
Corrected total energy
-88.7854
eV
Raw total energy
-88.7854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
7.5870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Th4SiPSe2 Th8SiP3Se4

Computed at

2024-10-16 09:16:08.474413

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: agm045077656).

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 agm045077656
data_agm045077656
_cell_length_a     7.23655
_cell_length_b     7.23655
_cell_length_c     7.33973
_cell_angle_alpha  80.55215
_cell_angle_beta   80.55215
_cell_angle_gamma  119.89659
_cell_volume       314.80557
_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 0.58623 0.92298 0.23101 1.00000
  Th2 Th 0.73949 0.73949 0.77004 1.00000
  Th3 Th 0.41377 0.07702 0.76899 1.00000
  Th4 Th 0.92298 0.58623 0.23101 1.00000
  Th5 Th 0.26051 0.26051 0.22996 1.00000
  Th6 Th 0.07702 0.41377 0.76899 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  P1 P 0.66706 0.33294 0.00000 1.00000
  P2 P 0.33294 0.66706 0.00000 1.00000
  Se1 Se 0.83542 0.16458 0.50000 1.00000
  Se2 Se 0.16458 0.83542 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
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