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HEAS Data Platform · Materials Science Database

KUTi2O8

Alexandria ALEX

Alex-ID: agm004886534 · Space group: C2/m (#12)

Basic Information

Formula
KUTi2O8
Alex-ID
agm004886534
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.93
ų
Cell a
5.3396
Å
Cell b
5.3402
Å
Cell c
7.4880
Å
α angle
77.76
°
β angle
77.75
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KUTi2O8
K
1.00 · 8.3%
U
1.00 · 8.3%
Ti
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-3.1482
eV/atom
Corrected total energy
-105.6244
eV
Raw total energy
-100.0061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.3421
Total magnetisation
0.6423
μB

Additional Information

Prototype ID

ABC2D8_455_spg12

Decomposition

TiO4 K2U2O7 TiO2

Computed at

2023-01-03 19:07:47.387193

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: agm004886534).

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 agm004886534
data_agm004886534
_cell_length_a     5.33956
_cell_length_b     5.34021
_cell_length_c     7.48795
_cell_angle_alpha  77.75749
_cell_angle_beta   77.75273
_cell_angle_gamma  72.97925
_cell_volume       196.92992
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.45605 0.45611 0.69718 1.00000
  Ti2 Ti 0.54395 0.54389 0.30282 1.00000
  O1 O 0.25806 0.77558 0.19897 1.00000
  O2 O 0.77058 0.77080 0.09854 1.00000
  O3 O 0.77566 0.25806 0.19901 1.00000
  O4 O 0.74194 0.22442 0.80103 1.00000
  O5 O 0.22942 0.22920 0.90146 1.00000
  O6 O 0.22434 0.74194 0.80099 1.00000
  O7 O 0.64530 0.64517 0.49534 1.00000
  O8 O 0.35470 0.35483 0.50466 1.00000
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