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K2U5In2

Alexandria ALEX

Alex-ID: agm009853713 · Space group: P1 (#1)

Basic Information

Formula
K2U5In2
Alex-ID
agm009853713
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
526.03
ų
Cell a
5.9510
Å
Cell b
6.9733
Å
Cell c
13.1353
Å
α angle
83.39
°
β angle
98.84
°
γ angle
101.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2U5In2
K
4.00 · 22.2%
U
10.00 · 55.6%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2720
eV/atom
Formation energy
0.2184
eV/atom
Corrected total energy
-124.4383
eV
Raw total energy
-124.4383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
36.0998
Total magnetisation
0.6903
μB

Additional Information

Prototype ID

A2B2C5_2081_spg1

Decomposition

K8In11 K U

Computed at

2024-05-30 16:57:02.181167

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: agm009853713).

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 agm009853713
data_agm009853713
_cell_length_a     5.95103
_cell_length_b     6.97334
_cell_length_c     13.13525
_cell_angle_alpha  83.38699
_cell_angle_beta   98.84451
_cell_angle_gamma  101.35810
_cell_volume       526.03330
_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 0.11363 0.95531 0.45324 1.00000
  K2 K 0.91582 0.42394 0.30918 1.00000
  K3 K 0.50569 0.84436 0.27903 1.00000
  K4 K 0.55949 0.44517 0.52420 1.00000
  U1 U 0.91612 0.94734 0.86724 1.00000
  U2 U 0.28067 0.37632 0.89883 1.00000
  U3 U 0.62678 0.62691 0.00139 1.00000
  U4 U 0.43597 0.04611 0.00422 1.00000
  U5 U 0.83314 0.39319 0.84218 1.00000
  U6 U 0.41587 0.64292 0.75680 1.00000
  U7 U 0.99862 0.72079 0.73770 1.00000
  U8 U 0.47455 0.99778 0.81909 1.00000
  U9 U 0.15374 0.71190 0.98788 1.00000
  U10 U 0.80714 0.31869 0.03336 1.00000
  In1 In 0.08041 0.25090 0.66366 1.00000
  In2 In 0.65010 0.96529 0.59425 1.00000
  In3 In 0.98157 0.94122 0.14509 1.00000
  In4 In 0.34290 0.33940 0.16618 1.00000
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