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Rb2UTeS5

Alexandria ALEX

Alex-ID: agm005158401 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2UTeS5
Alex-ID
agm005158401
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
554.90
ų
Cell a
4.0176
Å
Cell b
10.8263
Å
Cell c
12.9831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UTeS5
Rb
4.00 · 22.2%
U
2.00 · 11.1%
Te
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-1.2586
eV/atom
Corrected total energy
-96.6594
eV
Raw total energy
-90.0248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
10.5502
Total magnetisation
0.6761
μB

Additional Information

Prototype ID

ABC2D5_221_spg36

Decomposition

Rb4TeS15 US3 Rb2US4 Te

Computed at

2023-01-19 13:53:42.958724

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: agm005158401).

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 agm005158401
data_agm005158401
_cell_length_a     4.01763
_cell_length_b     10.82626
_cell_length_c     12.98307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.69320
_cell_volume       554.90385
_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 0.87242 0.74483 0.80147 1.00000
  Rb2 Rb 0.12636 0.25272 0.71253 1.00000
  Rb3 Rb 0.12758 0.25517 0.30147 1.00000
  Rb4 Rb 0.87364 0.74728 0.21253 1.00000
  U1 U 0.77522 0.55044 0.50755 1.00000
  U2 U 0.22478 0.44956 0.00755 1.00000
  Te1 Te 0.51029 0.02059 0.97333 1.00000
  Te2 Te 0.48971 0.97941 0.47333 1.00000
  S1 S 0.34070 0.68139 0.00703 1.00000
  S2 S 0.71779 0.43558 0.87866 1.00000
  S3 S 0.50426 0.00852 0.79529 1.00000
  S4 S 0.28027 0.56054 0.63687 1.00000
  S5 S 0.89581 0.79163 0.51126 1.00000
  S6 S 0.65930 0.31861 0.50703 1.00000
  S7 S 0.28221 0.56442 0.37866 1.00000
  S8 S 0.49574 0.99148 0.29529 1.00000
  S9 S 0.71973 0.43946 0.13687 1.00000
  S10 S 0.10419 0.20837 0.01126 1.00000
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