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RbUTeO6

Alexandria ALEX

Alex-ID: agm062129173 · Space group: Imma (#74)

Basic Information

Formula
RbUTeO6
Alex-ID
agm062129173
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
331.53
ų
Cell a
7.7620
Å
Cell b
7.7620
Å
Cell c
7.7620
Å
α angle
121.20
°
β angle
118.35
°
γ angle
90.41
°

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
0.0318
eV/atom
Formation energy
-2.5775
eV/atom
Corrected total energy
-136.6892
eV
Raw total energy
-128.2617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

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

Computed at

2024-12-23 04:44:17

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: agm062129173).

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 agm062129173
data_agm062129173
_cell_length_a     7.76199
_cell_length_b     7.76199
_cell_length_c     7.76199
_cell_angle_alpha  121.20261
_cell_angle_beta   118.34944
_cell_angle_gamma  90.40601
_cell_volume       331.53322
_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 0.15376 0.40376 0.75000 1.00000
  Rb2 Rb 0.84624 0.59624 0.25000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  O1 O 0.18201 0.93201 0.25000 1.00000
  O2 O 0.55992 0.30992 0.25000 1.00000
  O3 O 0.55362 0.31836 0.62917 1.00000
  O4 O 0.18919 0.92445 0.87083 1.00000
  O5 O 0.55362 0.92445 0.23526 1.00000
  O6 O 0.18919 0.31836 0.26474 1.00000
  O7 O 0.81799 0.06799 0.75000 1.00000
  O8 O 0.44008 0.69008 0.75000 1.00000
  O9 O 0.44638 0.68164 0.37083 1.00000
  O10 O 0.81081 0.07555 0.12917 1.00000
  O11 O 0.44638 0.07555 0.76474 1.00000
  O12 O 0.81081 0.68164 0.73526 1.00000
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