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RbUTlTe3

Alexandria ALEX

Alex-ID: agm005035902 · Space group: P2_1/m (#11)

Basic Information

Formula
RbUTlTe3
Alex-ID
agm005035902
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
485.40
ų
Cell a
4.5816
Å
Cell b
10.0404
Å
Cell c
10.8005
Å
α angle
102.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbUTlTe3
Rb
2.00 · 16.7%
U
2.00 · 16.7%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.6724
eV/atom
Corrected total energy
-56.1631
eV
Raw total energy
-56.1631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
14.5518
Total magnetisation
-4.0119
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Rb3U2TlTe6 UTl2Te3

Computed at

2022-07-26 11:34:43.792521

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: agm005035902).

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 agm005035902
data_agm005035902
_cell_length_a     4.58161
_cell_length_b     10.04043
_cell_length_c     10.80046
_cell_angle_alpha  102.31669
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.39996
_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 0.25000 0.17904 0.21997 1.00000
  Rb2 Rb 0.75000 0.82096 0.78003 1.00000
  U1 U 0.25000 0.64501 0.15647 1.00000
  U2 U 0.75000 0.35499 0.84353 1.00000
  Tl1 Tl 0.25000 0.12662 0.55062 1.00000
  Tl2 Tl 0.75000 0.87338 0.44938 1.00000
  Te1 Te 0.75000 0.85600 0.15512 1.00000
  Te2 Te 0.25000 0.14400 0.84488 1.00000
  Te3 Te 0.25000 0.65292 0.43026 1.00000
  Te4 Te 0.75000 0.34708 0.56974 1.00000
  Te5 Te 0.75000 0.43286 0.13700 1.00000
  Te6 Te 0.25000 0.56714 0.86300 1.00000
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