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HEAS Data Platform · Materials Science Database

K4Sc3US8

Alexandria ALEX

Alex-ID: agm004728461 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K4Sc3US8
Alex-ID
agm004728461
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
386.23
ų
Cell a
7.7968
Å
Cell b
8.6078
Å
Cell c
7.7969
Å
α angle
116.94
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Sc3US8
K
4.00 · 25.0%
Sc
3.00 · 18.8%
U
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.9803
eV/atom
Corrected total energy
-99.3959
eV
Raw total energy
-94.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
8.5030
Total magnetisation
3.0157
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

KScS2 K2US3 US

Computed at

2022-07-14 08:33:03.675778

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: agm004728461).

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 agm004728461
data_agm004728461
_cell_length_a     7.79677
_cell_length_b     8.60777
_cell_length_c     7.79690
_cell_angle_alpha  116.93539
_cell_angle_beta   119.99947
_cell_angle_gamma  90.00000
_cell_volume       386.23435
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  S1 S 0.23714 0.69665 0.95957 1.00000
  S2 S 0.23713 0.69664 0.47426 1.00000
  S3 S 0.26951 0.30858 0.53902 1.00000
  S4 S 0.72243 0.69665 0.95957 1.00000
  S5 S 0.27757 0.30335 0.04043 1.00000
  S6 S 0.73049 0.69142 0.46098 1.00000
  S7 S 0.76287 0.30336 0.52574 1.00000
  S8 S 0.76286 0.30335 0.04043 1.00000
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