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RbUTeO6

Alexandria ALEX

Alex-ID: agm005068898 · Space group: P-31c (#163)

Basic Information

Formula
RbUTeO6
Alex-ID
agm005068898
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
348.77
ų
Cell a
5.6890
Å
Cell b
5.6890
Å
Cell c
12.4430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUTeO6
Rb
2.00 · 11.1%
U
2.00 · 11.1%
Te
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-2.4755
eV/atom
Corrected total energy
-134.8532
eV
Raw total energy
-126.4257
eV

Electronic Structure

Indirect band gap
0.2058
eV
Direct band gap
0.2058
eV
DOS at Fermi level
6.0868
Total magnetisation
1.9346
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Rb(TeO3)2 Rb2U2O7 Rb2U3(TeO7)2 UO3

Computed at

2022-08-09 19:09:10.995657

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: agm005068898).

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 agm005068898
data_agm005068898
_cell_length_a     5.68905
_cell_length_b     5.68905
_cell_length_c     12.44298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       348.76588
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  U1 U 0.66667 0.33333 0.25000 1.00000
  U2 U 0.33333 0.66667 0.75000 1.00000
  Te1 Te 0.33333 0.66667 0.25000 1.00000
  Te2 Te 0.66667 0.33333 0.75000 1.00000
  O1 O 0.60682 0.61960 0.16051 1.00000
  O2 O 0.01278 0.39318 0.16051 1.00000
  O3 O 0.39318 0.01279 0.66051 1.00000
  O4 O 0.98722 0.60682 0.83949 1.00000
  O5 O 0.38040 0.39318 0.33949 1.00000
  O6 O 0.01278 0.61960 0.33949 1.00000
  O7 O 0.61960 0.01279 0.83949 1.00000
  O8 O 0.60682 0.98721 0.33949 1.00000
  O9 O 0.98722 0.38040 0.66051 1.00000
  O10 O 0.38040 0.98721 0.16051 1.00000
  O11 O 0.61960 0.60682 0.66051 1.00000
  O12 O 0.39318 0.38040 0.83949 1.00000
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