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K2UAuS5

Alexandria ALEX

Alex-ID: agm005158994 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2UAuS5
Alex-ID
agm005158994
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
504.42
ų
Cell a
3.9815
Å
Cell b
9.7905
Å
Cell c
13.2164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UAuS5
K
4.00 · 22.2%
U
2.00 · 11.1%
Au
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-1.2721
eV/atom
Corrected total energy
-97.7130
eV
Raw total energy
-91.0783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3704
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

K2US4 KAuS5 KUS3 KAu3S2

Computed at

2023-01-19 13:53:39.862774

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: agm005158994).

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 agm005158994
data_agm005158994
_cell_length_a     3.98146
_cell_length_b     9.79052
_cell_length_c     13.21641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.73190
_cell_volume       504.42072
_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 0.87904 0.75808 0.82631 1.00000
  K2 K 0.11621 0.23243 0.68891 1.00000
  K3 K 0.12096 0.24192 0.32631 1.00000
  K4 K 0.88379 0.76757 0.18891 1.00000
  U1 U 0.79422 0.58844 0.51292 1.00000
  U2 U 0.20578 0.41156 0.01292 1.00000
  Au1 Au 0.56136 0.12272 0.93569 1.00000
  Au2 Au 0.43864 0.87728 0.43569 1.00000
  S1 S 0.33281 0.66562 0.01161 1.00000
  S2 S 0.70722 0.41445 0.88363 1.00000
  S3 S 0.50420 0.00841 0.78202 1.00000
  S4 S 0.29360 0.58721 0.64013 1.00000
  S5 S 0.92718 0.85435 0.54274 1.00000
  S6 S 0.66719 0.33438 0.51161 1.00000
  S7 S 0.29278 0.58555 0.38363 1.00000
  S8 S 0.49580 0.99159 0.28202 1.00000
  S9 S 0.70640 0.41279 0.14013 1.00000
  S10 S 0.07282 0.14565 0.04274 1.00000
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