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Rb2U3(TeO7)2

Alexandria ALEX

Alex-ID: agm005218652 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb2U3(TeO7)2
Alex-ID
agm005218652
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
396.24
ų
Cell a
7.0301
Å
Cell b
7.4240
Å
Cell c
8.3884
Å
α angle
109.07
°
β angle
101.51
°
γ angle
97.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U3(TeO7)2
Rb
2.00 · 9.5%
U
3.00 · 14.3%
Te
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8721
eV/atom
Corrected total energy
-171.8121
eV
Raw total energy
-161.9800
eV

Electronic Structure

Indirect band gap
1.8558
eV
Direct band gap
1.8957
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D14_3_spg2

Decomposition

Rb2U3(TeO7)2

Computed at

2022-12-12 21:47:47.490423

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: agm005218652).

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 agm005218652
data_agm005218652
_cell_length_a     7.03009
_cell_length_b     7.42405
_cell_length_c     8.38843
_cell_angle_alpha  109.07325
_cell_angle_beta   101.51022
_cell_angle_gamma  97.52820
_cell_volume       396.24477
_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 0.70099 0.38575 0.83646 1.00000
  Rb2 Rb 0.29901 0.61425 0.16354 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.39758 0.83089 0.76215 1.00000
  U3 U 0.60242 0.16911 0.23785 1.00000
  Te1 Te 0.83888 0.67134 0.51365 1.00000
  Te2 Te 0.16112 0.32866 0.48635 1.00000
  O1 O 0.03479 0.80745 0.73082 1.00000
  O2 O 0.96521 0.19255 0.26918 1.00000
  O3 O 0.63147 0.73723 0.62120 1.00000
  O4 O 0.36853 0.26277 0.37880 1.00000
  O5 O 0.81324 0.41369 0.51831 1.00000
  O6 O 0.18676 0.58631 0.48169 1.00000
  O7 O 0.32053 0.99719 0.02492 1.00000
  O8 O 0.67947 0.00281 0.97508 1.00000
  O9 O 0.38519 0.03374 0.68308 1.00000
  O10 O 0.61481 0.96626 0.31692 1.00000
  O11 O 0.38998 0.61159 0.82554 1.00000
  O12 O 0.61002 0.38841 0.17446 1.00000
  O13 O 0.03198 0.22097 0.94266 1.00000
  O14 O 0.96802 0.77903 0.05734 1.00000
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