U3Tl2(IO5)4

Alexandria ALEX

Alex-ID: agm005291128 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

U3Tl2(IO5)4

Alex-ID

agm005291128

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

530.22

Å³

Cell a

7.0965

Cell b

8.2937

Cell c

9.3360

α angle

90.57

β angle

105.11

γ angle

91.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

U3Tl2(IO5)4

3.00 · 10.3%

2.00 · 6.9%

4.00 · 13.8%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0081

eV/atom

Formation energy

-2.0172

eV/atom

Corrected total energy

-202.4596

Raw total energy

-188.4138

Electronic Structure

Indirect band gap

1.7131

Direct band gap

1.7194

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D20_3_spg2

Decomposition

Tl2(IO3)3 U(IO4)2 UO3 I

Computed at

2023-05-12 15:57:19.744137

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: agm005291128).

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 agm005291128
data_agm005291128
_cell_length_a     7.09654
_cell_length_b     8.29371
_cell_length_c     9.33604
_cell_angle_alpha  90.57455
_cell_angle_beta   105.11065
_cell_angle_gamma  91.53772
_cell_volume       530.21516
_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
  U1 U 0.55037 0.91548 0.18965 1.00000
  U2 U 0.44963 0.08452 0.81035 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.74844 0.40349 0.16026 1.00000
  Tl2 Tl 0.25156 0.59651 0.83974 1.00000
  I1 I 0.29788 0.35369 0.44582 1.00000
  I2 I 0.87804 0.21201 0.63021 1.00000
  I3 I 0.12196 0.78799 0.36979 1.00000
  I4 I 0.70212 0.64631 0.55418 1.00000
  O1 O 0.90567 0.40870 0.72030 1.00000
  O2 O 0.68917 0.00620 0.01080 1.00000
  O3 O 0.56370 0.80187 0.43387 1.00000
  O4 O 0.31083 0.99380 0.98920 1.00000
  O5 O 0.22600 0.89847 0.23018 1.00000
  O6 O 0.42092 0.88139 0.72539 1.00000
  O7 O 0.88906 0.88134 0.27989 1.00000
  O8 O 0.47233 0.29249 0.88462 1.00000
  O9 O 0.04760 0.29111 0.45138 1.00000
  O10 O 0.35192 0.52674 0.57535 1.00000
  O11 O 0.64808 0.47326 0.42465 1.00000
  O12 O 0.11094 0.11866 0.72011 1.00000
  O13 O 0.57908 0.11861 0.27461 1.00000
  O14 O 0.95240 0.70889 0.54862 1.00000
  O15 O 0.77400 0.10153 0.76982 1.00000
  O16 O 0.52767 0.70751 0.11538 1.00000
  O17 O 0.95575 0.79699 0.91727 1.00000
  O18 O 0.09433 0.59130 0.27970 1.00000
  O19 O 0.04425 0.20301 0.08273 1.00000
  O20 O 0.43630 0.19813 0.56613 1.00000

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