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K3Th3ScSe8

Alexandria ALEX

Alex-ID: agm004690197 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3Th3ScSe8
Alex-ID
agm004690197
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
480.98
ų
Cell a
8.3586
Å
Cell b
8.3564
Å
Cell c
9.3012
Å
α angle
116.69
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Th3ScSe8
K
3.00 · 20.0%
Th
3.00 · 20.0%
Sc
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-1.5981
eV/atom
Corrected total energy
-83.8008
eV
Raw total energy
-83.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.1887
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Th2Se3 Sc5Se6 K2ThSe3 Th7Se12

Computed at

2023-02-08 14:35:38.499953

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: agm004690197).

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 agm004690197
data_agm004690197
_cell_length_a     8.35856
_cell_length_b     8.35644
_cell_length_c     9.30122
_cell_angle_alpha  116.69298
_cell_angle_beta   90.00003
_cell_angle_gamma  120.00636
_cell_volume       480.98149
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.25958 0.51917 0.27883 1.00000
  Se2 Se 0.74042 0.48083 0.72117 1.00000
  Se3 Se 0.77461 0.54922 0.29928 1.00000
  Se4 Se 0.22539 0.45078 0.70072 1.00000
  Se5 Se 0.77462 0.02458 0.29924 1.00000
  Se6 Se 0.22538 0.97542 0.70076 1.00000
  Se7 Se 0.24997 0.02458 0.29922 1.00000
  Se8 Se 0.75003 0.97542 0.70078 1.00000
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