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KU2AgSe5

Alexandria ALEX

Alex-ID: agm005176447 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
KU2AgSe5
Alex-ID
agm005176447
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
480.72
ų
Cell a
7.8675
Å
Cell b
7.8675
Å
Cell c
9.5532
Å
α angle
114.32
°
β angle
114.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU2AgSe5
K
2.00 · 11.1%
U
4.00 · 22.2%
Ag
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.9996
eV/atom
Corrected total energy
-105.9582
eV
Raw total energy
-105.9582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1769
Total magnetisation
8.0008
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

KU2Se5 Ag

Computed at

2023-01-09 10:19:23.895618

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: agm005176447).

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 agm005176447
data_agm005176447
_cell_length_a     7.86754
_cell_length_b     7.86754
_cell_length_c     9.55319
_cell_angle_alpha  114.31644
_cell_angle_beta   114.31644
_cell_angle_gamma  90.00000
_cell_volume       480.71575
_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 0.15740 0.34260 0.00000 1.00000
  U2 U 0.65740 0.15740 0.00000 1.00000
  U3 U 0.34260 0.84260 1.00000 1.00000
  U4 U 0.84260 0.65740 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.96846 0.46846 0.23502 1.00000
  Se2 Se 0.73344 0.23344 0.76498 1.00000
  Se3 Se 0.03154 0.53154 0.76498 1.00000
  Se4 Se 0.23344 0.03154 0.76498 1.00000
  Se5 Se 0.53154 0.73344 0.76498 1.00000
  Se6 Se 0.76656 0.96846 0.23502 1.00000
  Se7 Se 0.46846 0.26656 0.23502 1.00000
  Se8 Se 0.26656 0.76656 0.23502 1.00000
  Se9 Se 0.50000 0.50000 0.00000 1.00000
  Se10 Se 0.00000 0.00000 0.00000 1.00000
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