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Rb2U2TlTe5

Alexandria ALEX

Alex-ID: agm005139422 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Rb2U2TlTe5
Alex-ID
agm005139422
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
757.22
ų
Cell a
4.0098
Å
Cell b
13.7419
Å
Cell c
13.7419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U2TlTe5
Rb
4.00 · 20.0%
U
4.00 · 20.0%
Tl
2.00 · 10.0%
Te
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.6537
eV/atom
Corrected total energy
-98.2455
eV
Raw total energy
-98.2455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2481
Total magnetisation
9.9517
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Rb3U2TlTe6 UTl2Te3 U2Te Rb2(UTe2)3

Computed at

2022-07-15 03:08:48.379306

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: agm005139422).

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 agm005139422
data_agm005139422
_cell_length_a     4.00985
_cell_length_b     13.74187
_cell_length_c     13.74187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       757.21536
_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 0.67877 0.17877 1.00000
  Rb2 Rb 0.00000 0.32123 0.82123 1.00000
  Rb3 Rb 0.00000 0.17877 0.32123 1.00000
  Rb4 Rb 0.00000 0.82123 0.67877 1.00000
  U1 U 0.00000 0.12273 0.62273 1.00000
  U2 U 0.00000 0.87727 0.37727 1.00000
  U3 U 0.00000 0.62273 0.87727 1.00000
  U4 U 0.00000 0.37727 0.12273 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.21504 0.07347 1.00000
  Te2 Te 0.50000 0.78496 0.92653 1.00000
  Te3 Te 0.50000 0.07347 0.78496 1.00000
  Te4 Te 0.50000 0.71504 0.42653 1.00000
  Te5 Te 0.50000 0.92653 0.21504 1.00000
  Te6 Te 0.50000 0.28496 0.57347 1.00000
  Te7 Te 0.50000 0.57347 0.71504 1.00000
  Te8 Te 0.50000 0.42653 0.28496 1.00000
  Te9 Te 0.50000 0.50000 0.00000 1.00000
  Te10 Te 0.50000 0.00000 0.50000 1.00000
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