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Rb2U2TiTe6

Alexandria ALEX

Alex-ID: agm004580480 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2U2TiTe6
Alex-ID
agm004580480
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.08
ų
Cell a
7.3859
Å
Cell b
7.3859
Å
Cell c
9.2652
Å
α angle
98.13
°
β angle
98.13
°
γ angle
119.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2U2TiTe6
Rb
2.00 · 18.2%
U
2.00 · 18.2%
Ti
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.8049
eV/atom
Corrected total energy
-60.1100
eV
Raw total energy
-60.1100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
14.9880
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

RbU3TiTe9 Rb2(UTe2)3 Rb(Ti3Te4)4 Rb2UTe3

Computed at

2022-06-25 03:55:06.074715

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: agm004580480).

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 agm004580480
data_agm004580480
_cell_length_a     7.38588
_cell_length_b     7.38588
_cell_length_c     9.26524
_cell_angle_alpha  98.13487
_cell_angle_beta   98.13487
_cell_angle_gamma  119.73649
_cell_volume       421.07533
_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 0.82837 0.17163 0.00000 1.00000
  Rb2 Rb 0.17163 0.82837 0.00000 1.00000
  U1 U 0.33160 0.66840 0.50000 1.00000
  U2 U 0.66840 0.33160 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.75208 0.75208 0.69309 1.00000
  Te2 Te 0.07284 0.38371 0.69602 1.00000
  Te3 Te 0.24792 0.24792 0.30691 1.00000
  Te4 Te 0.38371 0.07284 0.69602 1.00000
  Te5 Te 0.92716 0.61629 0.30398 1.00000
  Te6 Te 0.61629 0.92716 0.30398 1.00000
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