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K2UCu3S5

Alexandria ALEX

Alex-ID: agm005263645 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
K2UCu3S5
Alex-ID
agm005263645
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
489.98
ų
Cell a
7.3143
Å
Cell b
7.3143
Å
Cell c
17.6563
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UCu3S5
K
4.00 · 18.2%
U
2.00 · 9.1%
Cu
6.00 · 27.3%
S
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2482
eV/atom
Corrected total energy
-120.6803
eV
Raw total energy
-114.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1531
eV
DOS at Fermi level
10.5963
Total magnetisation
2.2070
μB

Additional Information

Prototype ID

AB2C3D5_45_spg63

Decomposition

K2UCu3S5

Computed at

2023-05-09 08:43:18.403365

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: agm005263645).

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 agm005263645
data_agm005263645
_cell_length_a     7.31426
_cell_length_b     7.31426
_cell_length_c     17.65626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.75334
_cell_volume       489.97719
_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 0.76332 0.23668 0.63246 1.00000
  K2 K 0.23668 0.76332 0.36754 1.00000
  K3 K 0.23668 0.76332 0.13246 1.00000
  K4 K 0.76332 0.23668 0.86754 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.44772 0.55228 0.25000 1.00000
  Cu2 Cu 0.04203 0.95797 0.64376 1.00000
  Cu3 Cu 0.95797 0.04203 0.14376 1.00000
  Cu4 Cu 0.95797 0.04203 0.35624 1.00000
  Cu5 Cu 0.55228 0.44772 0.75000 1.00000
  Cu6 Cu 0.04203 0.95797 0.85624 1.00000
  S1 S 0.55288 0.44712 0.35800 1.00000
  S2 S 0.44712 0.55288 0.85800 1.00000
  S3 S 0.87614 0.12386 0.46946 1.00000
  S4 S 0.44712 0.55288 0.64200 1.00000
  S5 S 0.12386 0.87614 0.96946 1.00000
  S6 S 0.87614 0.12386 0.03054 1.00000
  S7 S 0.14432 0.85568 0.75000 1.00000
  S8 S 0.85568 0.14432 0.25000 1.00000
  S9 S 0.12386 0.87614 0.53054 1.00000
  S10 S 0.55288 0.44712 0.14200 1.00000
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