Navigation

HEAS Data Platform · Materials Science Database

K2UAsS5

Alexandria ALEX

Alex-ID: agm005159291 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2UAsS5
Alex-ID
agm005159291
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
528.77
ų
Cell a
4.1926
Å
Cell b
9.1905
Å
Cell c
14.0945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UAsS5
K
4.00 · 22.2%
U
2.00 · 11.1%
As
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-1.3487
eV/atom
Corrected total energy
-101.8357
eV
Raw total energy
-95.2011
eV

Electronic Structure

Indirect band gap
0.0050
eV
Direct band gap
0.0050
eV
DOS at Fermi level
9.7220
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2D5_224_spg36

Decomposition

KUS3 KAsS2

Computed at

2023-01-19 13:53:10.803241

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: agm005159291).

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 agm005159291
data_agm005159291
_cell_length_a     4.19257
_cell_length_b     9.19049
_cell_length_c     14.09451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.18482
_cell_volume       528.77021
_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 0.86558 0.73117 0.81601 1.00000
  K2 K 0.10020 0.20039 0.65526 1.00000
  K3 K 0.13442 0.26883 0.31601 1.00000
  K4 K 0.89980 0.79961 0.15526 1.00000
  U1 U 0.79200 0.58399 0.53554 1.00000
  U2 U 0.20800 0.41601 0.03554 1.00000
  As1 As 0.54949 0.09898 0.92929 1.00000
  As2 As 0.45051 0.90102 0.42929 1.00000
  S1 S 0.34185 0.68371 0.99265 1.00000
  S2 S 0.68051 0.36102 0.91044 1.00000
  S3 S 0.50692 0.01385 0.78429 1.00000
  S4 S 0.28174 0.56348 0.65265 1.00000
  S5 S 0.93510 0.87020 0.54785 1.00000
  S6 S 0.65815 0.31629 0.49265 1.00000
  S7 S 0.31949 0.63898 0.41044 1.00000
  S8 S 0.49308 0.98615 0.28429 1.00000
  S9 S 0.71826 0.43652 0.15265 1.00000
  S10 S 0.06490 0.12980 0.04785 1.00000
Get direct link