Navigation

HEAS Data Platform · Materials Science Database

K2UInS5

Alexandria ALEX

Alex-ID: agm005159769 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2UInS5
Alex-ID
agm005159769
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
530.00
ų
Cell a
4.0855
Å
Cell b
9.4049
Å
Cell c
14.1307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UInS5
K
4.00 · 22.2%
U
2.00 · 11.1%
In
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-1.4796
eV/atom
Corrected total energy
-100.4324
eV
Raw total energy
-93.7978
eV

Electronic Structure

Indirect band gap
0.0187
eV
Direct band gap
0.0187
eV
DOS at Fermi level
8.3980
Total magnetisation
1.9971
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

KUS3 KInS2

Computed at

2023-01-19 13:53:28.478957

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: agm005159769).

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 agm005159769
data_agm005159769
_cell_length_a     4.08553
_cell_length_b     9.40491
_cell_length_c     14.13074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.54477
_cell_volume       529.99815
_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 0.87312 0.74623 0.81908 1.00000
  K2 K 0.09697 0.19395 0.66740 1.00000
  K3 K 0.12688 0.25377 0.31908 1.00000
  K4 K 0.90303 0.80605 0.16740 1.00000
  U1 U 0.78303 0.56606 0.52868 1.00000
  U2 U 0.21697 0.43394 0.02868 1.00000
  In1 In 0.56272 0.12543 0.92987 1.00000
  In2 In 0.43728 0.87457 0.42987 1.00000
  S1 S 0.34882 0.69764 0.00416 1.00000
  S2 S 0.70338 0.40676 0.90320 1.00000
  S3 S 0.50128 0.00257 0.78432 1.00000
  S4 S 0.28237 0.56473 0.64713 1.00000
  S5 S 0.93390 0.86779 0.54012 1.00000
  S6 S 0.65118 0.30236 0.50416 1.00000
  S7 S 0.29662 0.59324 0.40320 1.00000
  S8 S 0.49872 0.99743 0.28432 1.00000
  S9 S 0.71763 0.43527 0.14713 1.00000
  S10 S 0.06610 0.13221 0.04012 1.00000
Get direct link