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HEAS Data Platform · Materials Science Database

KU2AgS5

Alexandria ALEX

Alex-ID: agm005176549 · Space group: I4/mcm (#140)

Basic Information

Formula
KU2AgS5
Alex-ID
agm005176549
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
421.18
ų
Cell a
7.5589
Å
Cell b
7.5589
Å
Cell c
9.1053
Å
α angle
114.52
°
β angle
114.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU2AgS5
K
2.00 · 11.1%
U
4.00 · 22.2%
Ag
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-1.5382
eV/atom
Corrected total energy
-122.0208
eV
Raw total energy
-115.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6879
Total magnetisation
8.0020
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

KU2S5 Ag

Computed at

2023-01-19 13:53:19.871095

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: agm005176549).

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 agm005176549
data_agm005176549
_cell_length_a     7.55885
_cell_length_b     7.55885
_cell_length_c     9.10532
_cell_angle_alpha  114.52427
_cell_angle_beta   114.52427
_cell_angle_gamma  90.00000
_cell_volume       421.17904
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  U1 U 0.16123 0.33877 0.00000 1.00000
  U2 U 0.66123 0.16123 0.00000 1.00000
  U3 U 0.33877 0.83877 1.00000 1.00000
  U4 U 0.83877 0.66123 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  S1 S 0.96847 0.46847 0.23174 1.00000
  S2 S 0.73673 0.23673 0.76826 1.00000
  S3 S 0.03153 0.53153 0.76826 1.00000
  S4 S 0.23673 0.03153 0.76826 1.00000
  S5 S 0.53153 0.73673 0.76826 1.00000
  S6 S 0.76327 0.96847 0.23174 1.00000
  S7 S 0.46847 0.26327 0.23174 1.00000
  S8 S 0.26327 0.76327 0.23174 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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