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RbLi2(UTe3)2

Alexandria ALEX

Alex-ID: agm004576017 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
RbLi2(UTe3)2
Alex-ID
agm004576017
Elements
4
Sites
11
Space group
P-31m (#162)
Crystal system
trigonal
Volume
393.59
ų
Cell a
7.8800
Å
Cell b
10.7529
Å
Cell c
7.3196
Å
α angle
132.87
°
β angle
90.02
°
γ angle
68.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2(UTe3)2
Rb
1.00 · 9.1%
Li
2.00 · 18.2%
U
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.7565
eV/atom
Corrected total energy
-54.5431
eV
Raw total energy
-54.5431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.2830
Total magnetisation
2.9996
μB

Additional Information

Prototype ID

AB2C2D6_256_spg12

Decomposition

RbLiUTe3 UTe3 Li2Te UTe2

Computed at

2022-06-24 03:18:34.997376

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: agm004576017).

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 agm004576017
data_agm004576017
_cell_length_a     7.87999
_cell_length_b     10.75291
_cell_length_c     7.31961
_cell_angle_alpha  132.87496
_cell_angle_beta   90.01945
_cell_angle_gamma  68.48460
_cell_volume       393.58602
_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 0.50000 0.00000 0.50000 1.00000
  Li1 Li 0.16695 0.66682 0.66683 1.00000
  Li2 Li 0.83305 0.33318 0.33317 1.00000
  U1 U 0.83333 0.33335 0.83334 1.00000
  U2 U 0.16667 0.66665 0.16666 1.00000
  Te1 Te 0.49988 0.60525 0.85505 1.00000
  Te2 Te 0.89520 0.60479 0.35495 1.00000
  Te3 Te 0.10524 0.99984 0.75003 1.00000
  Te4 Te 0.10480 0.39521 0.64505 1.00000
  Te5 Te 0.89476 0.00016 0.24997 1.00000
  Te6 Te 0.50012 0.39475 0.14495 1.00000
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