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UTl2(RhO4)3

Alexandria ALEX

Alex-ID: agm004493802 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
UTl2(RhO4)3
Alex-ID
agm004493802
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
283.62
ų
Cell a
7.5730
Å
Cell b
7.5730
Å
Cell c
7.5730
Å
α angle
56.69
°
β angle
56.69
°
γ angle
56.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2(RhO4)3
U
1.00 · 5.6%
Tl
2.00 · 11.1%
Rh
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1867
eV/atom
Formation energy
-1.5494
eV/atom
Corrected total energy
-125.4621
eV
Raw total energy
-117.0346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Tl2Rh2O7 UO3 RhO2

Computed at

2022-06-20 19:48:53.746156

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: agm004493802).

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 agm004493802
data_agm004493802
_cell_length_a     7.57303
_cell_length_b     7.57303
_cell_length_c     7.57303
_cell_angle_alpha  56.68764
_cell_angle_beta   56.68764
_cell_angle_gamma  56.68764
_cell_volume       283.61843
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.59385 0.59385 0.59385 1.00000
  Tl2 Tl 0.40615 0.40615 0.40615 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31873 0.31873 0.91651 1.00000
  O2 O 0.93324 0.93324 0.32837 1.00000
  O3 O 0.32837 0.93324 0.93324 1.00000
  O4 O 0.91651 0.31873 0.31873 1.00000
  O5 O 0.93324 0.32837 0.93324 1.00000
  O6 O 0.31873 0.91651 0.31873 1.00000
  O7 O 0.68127 0.68127 0.08349 1.00000
  O8 O 0.06676 0.06676 0.67163 1.00000
  O9 O 0.67163 0.06676 0.06676 1.00000
  O10 O 0.08349 0.68127 0.68127 1.00000
  O11 O 0.06676 0.67163 0.06676 1.00000
  O12 O 0.68127 0.08349 0.68127 1.00000
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