K2U3(IO5)4

Alexandria ALEX

Alex-ID: agm005270995 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2U3(IO5)4

Alex-ID

agm005270995

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

513.88

Å³

Cell a

7.0796

Cell b

8.1274

Cell c

9.2694

α angle

92.06

β angle

105.28

γ angle

91.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2U3(IO5)4

2.00 · 6.9%

3.00 · 10.3%

4.00 · 13.8%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.1635

eV/atom

Corrected total energy

-204.1763

Raw total energy

-190.1305

Electronic Structure

Indirect band gap

1.8961

Direct band gap

1.9146

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D20_3_spg2

Decomposition

K2U3(IO5)4

Computed at

2023-05-12 15:37:02.240927

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: agm005270995).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005270995
data_agm005270995
_cell_length_a     7.07964
_cell_length_b     8.12743
_cell_length_c     9.26935
_cell_angle_alpha  92.05828
_cell_angle_beta   105.27794
_cell_angle_gamma  91.30049
_cell_volume       513.88452
_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 0.74722 0.39558 0.16306 1.00000
  K2 K 0.25278 0.60442 0.83694 1.00000
  U1 U 0.54910 0.91190 0.18851 1.00000
  U2 U 0.45090 0.08810 0.81149 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  I1 I 0.29667 0.35113 0.44361 1.00000
  I2 I 0.70333 0.64887 0.55639 1.00000
  I3 I 0.87887 0.21366 0.62982 1.00000
  I4 I 0.12113 0.78634 0.37018 1.00000
  O1 O 0.31012 0.99253 0.98837 1.00000
  O2 O 0.68988 0.00747 0.01163 1.00000
  O3 O 0.88787 0.88173 0.28145 1.00000
  O4 O 0.64967 0.46856 0.42631 1.00000
  O5 O 0.95681 0.79210 0.91258 1.00000
  O6 O 0.35033 0.53144 0.57369 1.00000
  O7 O 0.57682 0.12061 0.27553 1.00000
  O8 O 0.08914 0.58478 0.27631 1.00000
  O9 O 0.77581 0.10456 0.77110 1.00000
  O10 O 0.11213 0.11827 0.71855 1.00000
  O11 O 0.43627 0.19719 0.56724 1.00000
  O12 O 0.52546 0.69944 0.10836 1.00000
  O13 O 0.56373 0.80281 0.43276 1.00000
  O14 O 0.04599 0.28829 0.44971 1.00000
  O15 O 0.47454 0.30056 0.89164 1.00000
  O16 O 0.42318 0.87939 0.72447 1.00000
  O17 O 0.04319 0.20790 0.08742 1.00000
  O18 O 0.22419 0.89544 0.22890 1.00000
  O19 O 0.95401 0.71171 0.55029 1.00000
  O20 O 0.91086 0.41522 0.72369 1.00000

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